3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile

C16H11Cl2N3 — CID 94747257

IUPAC3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile
SMILESN#CCCn1c(-c2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C16H11Cl2N3/c17-12-7-6-11(10-13(12)18)16-20-14-4-1-2-5-15(14)21(16)9-3-8-19/h1-2,4-7,10H,3,9H2
InChIKeyJBWINSLCBDYIGQ-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.92
Rot. Bonds3

About 3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile

3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile (PubChem CID 94747257) has the molecular formula C16H11Cl2N3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile
PubChem CID94747257
Molecular FormulaC16H11Cl2N3
Molecular Weight316.19 g/mol
Exact Mass315.03
IUPAC Name3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile
SMILESN#CCCn1c(-c2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C16H11Cl2N3/c17-12-7-6-11(10-13(12)18)16-20-14-4-1-2-5-15(14)21(16)9-3-8-19/h1-2,4-7,10H,3,9H2
InChIKeyJBWINSLCBDYIGQ-UHFFFAOYSA-N
XLogP4.92
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3-chlorophenyl)benzimidazol-1-yl]propanenitrile
CID 82144803
4-(2-phenylbenzimidazol-1-yl)butanenitrile
CID 82150408
3-(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)propanenitrile
CID 94749240
3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile
CID 82144926
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
2-[2-[4-[1-(2-hydroxyethyl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]ethanol
CID 174213303
3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile
CID 158928546
2-(4-chlorophenyl)-1-(2-phenylethyl)benzimidazole
CID 5095173
3-(2-propylbenzimidazol-1-yl)propanenitrile
CID 15259068
2-(3-chlorophenyl)-1-octylbenzimidazole
CID 17001958
4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449
1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole
CID 68599548

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile (CID 94747257) is 3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile is N#CCCn1c(-c2ccc(Cl)c(Cl)c2)nc2ccccc21.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile?
The InChIKey is JBWINSLCBDYIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3/c17-12-7-6-11(10-13(12)18)16-20-14-4-1-2-5-15(14)21(16)9-3-8-19/h1-2,4-7,10H,3,9H2.
What are the key properties of 3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile?
3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile has a molecular weight of 316.19 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 94747257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).