2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile

C16H11Cl2N3 — CID 115471435

IUPAC2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2c(CCl)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H11Cl2N3/c17-10-16-20-14-6-3-12(18)9-15(14)21(16)13-4-1-11(2-5-13)7-8-19/h1-6,9H,7,10H2
InChIKeyBQMIWZYPAJFEKS-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.48
Rot. Bonds3

About 2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile

2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile (PubChem CID 115471435) has the molecular formula C16H11Cl2N3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile
PubChem CID115471435
Molecular FormulaC16H11Cl2N3
Molecular Weight316.19 g/mol
Exact Mass315.03
IUPAC Name2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2c(CCl)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H11Cl2N3/c17-10-16-20-14-6-3-12(18)9-15(14)21(16)13-4-1-11(2-5-13)7-8-19/h1-6,9H,7,10H2
InChIKeyBQMIWZYPAJFEKS-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
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

4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
CID 115470947
6-bromo-2-(chloromethyl)-1-(4-chlorophenyl)benzimidazole
CID 65344978
1-(3-bromo-4-chlorophenyl)-6-chloro-2-(chloromethyl)benzimidazole
CID 115471721
6-chloro-2-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)benzimidazole
CID 114840293
1-(4-bromophenyl)-5-chloro-2-(chloromethyl)benzimidazole
CID 43659727
2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile
CID 104714998
6-chloro-2-(chloromethyl)-1-(3-methoxyphenyl)benzimidazole
CID 115470981
6-chloro-2-(chloromethyl)-1-(2,4,6-trifluorophenyl)benzimidazole
CID 115471671
3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile
CID 104780013
3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline
CID 115471786
1-(4-bromo-2,6-difluorophenyl)-6-chloro-2-(chloromethyl)benzimidazole
CID 115471654
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile
CID 65346123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile (CID 115471435) is 2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile is N#CCc1ccc(-n2c(CCl)nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile?
The InChIKey is BQMIWZYPAJFEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3/c17-10-16-20-14-6-3-12(18)9-15(14)21(16)13-4-1-11(2-5-13)7-8-19/h1-6,9H,7,10H2.
What are the key properties of 2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile?
2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile has a molecular weight of 316.19 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 115471435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).