4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid

C57H36FN13O6 — CID 160537051

IUPAC4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(F)c([N+](=O)[O-])c1.N#Cc1ccc(Nc2cccnc2)c([N+](=O)[O-])c1.N#Cc1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1.O=C(O)c1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1
InChIInChI=1S/C19H12N4.C19H13N3O2.C12H8N4O2.C7H3FN2O2/c20-12-14-8-9-18-17(11-14)22-19(15-5-2-1-3-6-15)23(18)16-7-4-10-21-13-16;23-19(24)14-8-9-17-16(11-14)21-18(13-5-2-1-3-6-13)22(17)15-7-4-10-20-12-15;13-7-9-3-4-11(12(6-9)16(17)18)15-10-2-1-5-14-8-10;8-6-2-1-5(4-9)3-7(6)10(11)12/h1-11,13H;1-12H,(H,23,24);1-6,8,15H;1-3H
InChIKeyQWHGTPVEWPTZCA-UHFFFAOYSA-N
MW1018.00 g/mol
LogP11.96
Rot. Bonds9

About 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid

4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid (PubChem CID 160537051) has the molecular formula C57H36FN13O6 and a molecular weight of 1018.00 g/mol. Its IUPAC name is 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid
PubChem CID160537051
Molecular FormulaC57H36FN13O6
Molecular Weight1018.00 g/mol
Exact Mass1017.29
IUPAC Name4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(F)c([N+](=O)[O-])c1.N#Cc1ccc(Nc2cccnc2)c([N+](=O)[O-])c1.N#Cc1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1.O=C(O)c1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1
InChIInChI=1S/C19H12N4.C19H13N3O2.C12H8N4O2.C7H3FN2O2/c20-12-14-8-9-18-17(11-14)22-19(15-5-2-1-3-6-15)23(18)16-7-4-10-21-13-16;23-19(24)14-8-9-17-16(11-14)21-18(13-5-2-1-3-6-13)22(17)15-7-4-10-20-12-15;13-7-9-3-4-11(12(6-9)16(17)18)15-10-2-1-5-14-8-10;8-6-2-1-5(4-9)3-7(6)10(11)12/h1-11,13H;1-12H,(H,23,24);1-6,8,15H;1-3H
InChIKeyQWHGTPVEWPTZCA-UHFFFAOYSA-N
XLogP11.96
TPSA281.29 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.00
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

US10894784, Example 101.02
CID 137479127
US10894784, Example 101.09
CID 137479134
4-((2-(4-(1-(4-(5-Cyanopyridin-2-yl)benzyl)-1H-1,2,3-triazol-4-yl)phenyl)-7-phenylimidazo[1,2-a]pyridin-3-yl)amino)benzoic acid
CID 174155431
US10894784, Example 101.18
CID 137479234
4-Cyano-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-methylpyrido[1,2-a]benzimidazole-8-carboxylic acid
CID 76312080
1-[5-(2,6-Difluoroanilino)pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 68903412
carbononitridic bromide;1-[(4-fluoro-3-nitrophenyl)methyl]piperidine;methane;2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)aniline;1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;propane;3-(trifluoromethyl)benzoic acid
CID 157725807
carbononitridic bromide;1-[(4-fluoro-3-nitrophenyl)methyl]piperidine;2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)aniline;1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoic acid
CID 161622652
2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 162737386
2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 162737608
2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 162737663
2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid
CID 162737787

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid (CID 160537051) is 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid is N#Cc1ccc(F)c([N+](=O)[O-])c1.N#Cc1ccc(Nc2cccnc2)c([N+](=O)[O-])c1.N#Cc1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1.O=C(O)c1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1.
What is the InChIKey of 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid?
The InChIKey is QWHGTPVEWPTZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4.C19H13N3O2.C12H8N4O2.C7H3FN2O2/c20-12-14-8-9-18-17(11-14)22-19(15-5-2-1-3-6-15)23(18)16-7-4-10-21-13-16;23-19(24)14-8-9-17-16(11-14)21-18(13-5-2-1-3-6-13)22(17)15-7-4-10-20-12-15;13-7-9-3-4-11(12(6-9)16(17)18)15-10-2-1-5-14-8-10;8-6-2-1-5(4-9)3-7(6)10(11)12/h1-11,13H;1-12H,(H,23,24);1-6,8,15H;1-3H.
What are the key properties of 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid?
4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid has a molecular weight of 1018.00 g/mol, XLogP of 11.96, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 160537051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).