4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile

C16H11Cl2N3 — CID 115470947

IUPAC4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(CCCl)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H11Cl2N3/c17-8-7-16-20-14-6-3-12(18)9-15(14)21(16)13-4-1-11(10-19)2-5-13/h1-6,9H,7-8H2
InChIKeyFPHJGJGCZREARY-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.33
Rot. Bonds3

About 4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile

4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile (PubChem CID 115470947) has the molecular formula C16H11Cl2N3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
PubChem CID115470947
Molecular FormulaC16H11Cl2N3
Molecular Weight316.19 g/mol
Exact Mass315.03
IUPAC Name4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(CCCl)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H11Cl2N3/c17-8-7-16-20-14-6-3-12(18)9-15(14)21(16)13-4-1-11(10-19)2-5-13/h1-6,9H,7-8H2
InChIKeyFPHJGJGCZREARY-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile
CID 104715345
6-chloro-2-(2-chloroethyl)-1-(3-fluoro-4-methylphenyl)benzimidazole
CID 115470935
2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile
CID 115471435
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile
CID 104780013
5-chloro-2-(2-chloroethyl)-1-(4-ethylphenyl)benzimidazole
CID 43666944
6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 115471713
2-(2-chloroethyl)-1-(3-chlorophenyl)-6-fluorobenzimidazole
CID 63545555
2-(2-chloroethyl)-1-(3,4-dichlorophenyl)-6-fluorobenzimidazole
CID 63546455
4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile
CID 62532397
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
6-bromo-2-(chloromethyl)-1-(4-chlorophenyl)benzimidazole
CID 65344978

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile?
The IUPAC name of 4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile (CID 115470947) is 4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile?
The canonical SMILES for 4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile is N#Cc1ccc(-n2c(CCCl)nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile?
The InChIKey is FPHJGJGCZREARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3/c17-8-7-16-20-14-6-3-12(18)9-15(14)21(16)13-4-1-11(10-19)2-5-13/h1-6,9H,7-8H2.
What are the key properties of 4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile?
4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile has a molecular weight of 316.19 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile is sourced from PubChem (CID 115470947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).