3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile

C32H24N8O4 — CID 158928546

IUPAC3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile
SMILESN#CCCn1c(-c2ccccc2)nc2cc([N+](=O)[O-])ccc21.N#CCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/2C16H12N4O2/c17-9-4-10-19-15-8-7-13(20(21)22)11-14(15)18-16(19)12-5-2-1-3-6-12;17-9-4-10-19-15-11-13(20(21)22)7-8-14(15)18-16(19)12-5-2-1-3-6-12/h2*1-3,5-8,11H,4,10H2
InChIKeyJITCBRDLFJHHDJ-UHFFFAOYSA-N
MW584.60 g/mol
LogP7.05
Rot. Bonds8

About 3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile

3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile (PubChem CID 158928546) has the molecular formula C32H24N8O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is 3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile
PubChem CID158928546
Molecular FormulaC32H24N8O4
Molecular Weight584.60 g/mol
Exact Mass584.19
IUPAC Name3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile
SMILESN#CCCn1c(-c2ccccc2)nc2cc([N+](=O)[O-])ccc21.N#CCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/2C16H12N4O2/c17-9-4-10-19-15-8-7-13(20(21)22)11-14(15)18-16(19)12-5-2-1-3-6-12;17-9-4-10-19-15-11-13(20(21)22)7-8-14(15)18-16(19)12-5-2-1-3-6-12/h2*1-3,5-8,11H,4,10H2
InChIKeyJITCBRDLFJHHDJ-UHFFFAOYSA-N
XLogP7.05
TPSA169.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1-cyclopropyl-5-nitro-2-phenylbenzimidazole
CID 46942056
4-(2-phenylbenzimidazol-1-yl)butanenitrile
CID 82150408
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
3-[2-(3-chlorophenyl)benzimidazol-1-yl]propanenitrile
CID 82144803
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile
CID 94747257
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952
3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
CID 82149835
1-[2-(4-chlorophenyl)-5-nitrobenzimidazol-1-yl]-N,N-dimethylmethanamine
CID 10090360
3-(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)propanenitrile
CID 94749240
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
CID 146024319

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile (CID 158928546) is 3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile is N#CCCn1c(-c2ccccc2)nc2cc([N+](=O)[O-])ccc21.N#CCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile?
The InChIKey is JITCBRDLFJHHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12N4O2/c17-9-4-10-19-15-8-7-13(20(21)22)11-14(15)18-16(19)12-5-2-1-3-6-12;17-9-4-10-19-15-11-13(20(21)22)7-8-14(15)18-16(19)12-5-2-1-3-6-12/h2*1-3,5-8,11H,4,10H2.
What are the key properties of 3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile?
3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile has a molecular weight of 584.60 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile is sourced from PubChem (CID 158928546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).