3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile

C19H12N6O2 — CID 133384862

IUPAC3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2ccc3c(c2)ncn3-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H12N6O2/c20-11-13-8-9-21-19(18(13)25(26)27)23-14-6-7-17-16(10-14)22-12-24(17)15-4-2-1-3-5-15/h1-10,12H,(H,21,23)
InChIKeyIXVIHFSMKCIYGG-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.94
Rot. Bonds4

About 3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile

3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile (PubChem CID 133384862) has the molecular formula C19H12N6O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile
PubChem CID133384862
Molecular FormulaC19H12N6O2
Molecular Weight356.35 g/mol
Exact Mass356.10
IUPAC Name3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2ccc3c(c2)ncn3-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H12N6O2/c20-11-13-8-9-21-19(18(13)25(26)27)23-14-6-7-17-16(10-14)22-12-24(17)15-4-2-1-3-5-15/h1-10,12H,(H,21,23)
InChIKeyIXVIHFSMKCIYGG-UHFFFAOYSA-N
XLogP3.94
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-cyano-3-nitro-2-pyridinyl)amino]benzoic acid
CID 82793406
5-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-3-carboxamide
CID 133384840
2-methyl-6-[(1-phenylbenzimidazol-5-yl)amino]pyrimidine-4-carbonitrile
CID 154795798
1-phenylbenzimidazole-5,6-dicarbonitrile
CID 16762723
3-nitro-2-(pyrrol-1-ylamino)pyridine-4-carbonitrile
CID 82813995
2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82814093
4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine
CID 6407149
4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539102
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
4-(5-nitrobenzimidazol-1-yl)aniline
CID 827644
(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one
CID 171377685
2-cyano-N-[1-(3-methylphenyl)benzimidazol-5-yl]acetamide
CID 168521648

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile (CID 133384862) is 3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile is N#Cc1ccnc(Nc2ccc3c(c2)ncn3-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile?
The InChIKey is IXVIHFSMKCIYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O2/c20-11-13-8-9-21-19(18(13)25(26)27)23-14-6-7-17-16(10-14)22-12-24(17)15-4-2-1-3-5-15/h1-10,12H,(H,21,23).
What are the key properties of 3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile?
3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile has a molecular weight of 356.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile is sourced from PubChem (CID 133384862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).