Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Isopropyl-amino-3-nitro-benzonitrile.

ABSTRACT: In the title compound, C(10)H(11)N(3)O(2), the nitro group is essentially coplanar with the aromatic ring [dihedral angle = 3.4?(3)°] and forms an intra-molecular N-H?O hydrogen bond with the amine group. In the crystal, weak aromatic C-H?O and C-H?N hydrogen bonds link the mol-ecules. Weak aromatic ring ?-? inter-actions [minimum ring centroid-centroid separation = 3.9841?(16)?Å] are also present.

SUBMITTER: Jia HS

PROVIDER: S-EPMC3254521 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Isopropyl-amino-3-nitro-benzonitrile.

Jia Hong-Sheng HS

Acta crystallographica. Section E, Structure reports online 20111221 Pt 1

In the title compound, C(10)H(11)N(3)O(2), the nitro group is essentially coplanar with the aromatic ring [dihedral angle = 3.4 (3)°] and forms an intra-molecular N-H⋯O hydrogen bond with the amine group. In the crystal, weak aromatic C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules. Weak aromatic ring π-π inter-actions [minimum ring centroid-centroid separation = 3.9841 (16) Å] are also present. ...[more]

PMID: 22259467

Similar Datasets

3-Nitro-4-(propyl-amino)-benzonitrile.

Project description:In the title compound, C(10)H(11)N(3)O(2), the nitro group is essentially coplanar with the aromatic ring [dihedral angle = 1.3 (3)°] and forms an intra-molecular amine-nitro N-H⋯O hydrogen bond. In the crystal, weak inter-molecular aromatic C-H⋯O(nitro) hydrogen bonds link the mol-ecules. Weak aromatic ring π-π inter-actions [minimum ring centroid separation = 3.7744 (13) Å] are also present.

| S-EPMC3238940 | biostudies-literature

2-{[(Dimethyl-amino)-methyl-idene]amino}-5-nitro-benzonitrile.

Project description:The title mol-ecule, C10H10N4O2, is almost planar and adopts an E configuration of the azomethine [C=N = 1.298?(2)?Å] double bond. The benzene ring is attached to an essentially planar (r.m.s. deviation = 0.0226?Å) amidine moiety (N=CN/Me2), the dihedral angle between the two mean planes being 18.42?(11)°. The cyano group lies in the plane of the benzene ring [the C and N atoms deviating by 0.030?(3) and 0.040?(3)?Å, respectively], while the nitro group makes a dihedral angle 5.8?(3)° with the benzene ring. There are two distinct inter-molecular hydrogen bonds, C-H?O and C-H?N, that stabilize the crystal structure; the former inter-actions result in centrosymmetric dimers about inversion centers resulting in ten-membered rings, while the later give rise to chains of mol-ecules running parallel to the b axis.

| S-EPMC3588379 | biostudies-literature

4-Methyl-3-nitro-benzonitrile.

Project description:In the title compound, C(8)H(6)N(2)O(2), the nitro group is rotated by 23.2?(3)° out of the plane of the benzene ring. The crystal structure is stabilized by van der Waals inter-actions.

| S-EPMC2959381 | biostudies-literature

4-Anilino-3-nitro-benzonitrile.

Project description:In the title compound, C(13)H(9)N(3)O(2), the aromatic rings are twisted with respect to each other, making a dihedral angle of 49.41?(9)°. The nitro group and the nitrile group are nearly in the plane of the benzonitrile ring, the largest deviation from the plane being 0.123?(1)?Å. There is an intra-molecular N-H?O hydrogen bond forming an S(6) ring. Weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into a chain parallel to the c axis. Futhermore, slipped ?-? inter-actions between symmetry-related phenyl rings [centroid-centroid distance 3.808?(1)?Å, inter-planar distance 3.544?(8)?Å with an offset of 21.5°] stabilize the structure.

| S-EPMC3011760 | biostudies-literature

4-Chloro-3-nitro-benzonitrile.

Project description:In the title compound, C(7)H(3)ClN(2)O(2), the Cl, C and N atoms are coplanar with the aromatic ring. In the crystal structure, weak inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules. The π-π contact between the benzene rings, [centroid-centroid distances = 3.912 (3) Å] may further stabilize the structure.

| S-EPMC2967999 | biostudies-literature

2-Methyl-3-nitro-benzonitrile.

Project description:The asymmetric unit of the title compound, C(8)H(6)N(2)O(2), contains two independent mol-ecules, the aromatic rings of which are oriented at a dihedral angle of 1.68 (3)°. Intra-molecular C-H⋯O hydrogen bonds result in the formation of two non-planar six-membered rings, which adopt envelope and twisted conformations. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules. There are π-π contacts between the benzene rings [centroid-centroid distances = 3.752 (3) and 3.874 (3) Å].

| S-EPMC2959969 | biostudies-literature

2-Methyl-5-nitro-benzonitrile.

Project description:In the title compound, C(8)H(6)N(2)O(2), the nitro group is rotated by 10.2 (2)° out of the plane of the benzene ring. The crystal structure is stabilized by van der Waals inter-actions.

| S-EPMC2961606 | biostudies-literature

Isopropyl 4-nitro-benzoate.

Project description:In the mol-ecule of the title compound, C(10)H(11)NO(4), the nitro group is approximately coplanar with the benzene ring [dihedral angle = 4.57?(10)°], while the carboxyl-ate group is slightly twisted, making an angle of 12.16?(8)°. In the crystal, weak inter-molecular C-H?O hydrogen bonding and ?-? stacking inter-actions [centroid-centroid distances = 3.670?(2) and 3.665?(2)?Å] are observed.

| S-EPMC3201251 | biostudies-literature

Ethyl 1-benzyl-5-{[(isopropyl-amino)(3-nitro-phen-oxy)methyl-idene]amino}-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:In the title compound, C(22)H(24)N(6)O(5), the triazole ring is essentially planar with a maximum deviation of 0.005?(2)?Å and forms dihedral angles of 79.78?(11) and 86.22?(11)° with the phenyl and benzene rings, respectively. In the crystal, mol-ecules are linked by inter-molecular N-H?N, C-H?O and C-H?? inter-actions into a three-dimensional network.

| S-EPMC3011645 | biostudies-literature

2-[(E)-(Dimethyl-amino)methyl-ene-amino]benzonitrile.

Project description:In the title compound, C(10)H(11)N(3), the amidine unit, including the two methyl substituents, is virtually planar [maximum deviation = 0.016 (5) Å]. The plane of the benzene ring forms a dihedral angle of 46.5 (3)° with the amidine group.

| S-EPMC2969778 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data