2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile

C16H11Cl2N3 — CID 104715320

IUPAC2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1-c1cccc(Cl)c1
InChIInChI=1S/C16H11Cl2N3/c1-10(17)16-20-14-6-5-11(9-19)7-15(14)21(16)13-4-2-3-12(18)8-13/h2-8,10H,1H3
InChIKeyRMMXOYHEEPDYER-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.85
Rot. Bonds2

About 2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile (PubChem CID 104715320) has the molecular formula C16H11Cl2N3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile
PubChem CID104715320
Molecular FormulaC16H11Cl2N3
Molecular Weight316.19 g/mol
Exact Mass315.03
IUPAC Name2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1-c1cccc(Cl)c1
InChIInChI=1S/C16H11Cl2N3/c1-10(17)16-20-14-6-5-11(9-19)7-15(14)21(16)13-4-2-3-12(18)8-13/h2-8,10H,1H3
InChIKeyRMMXOYHEEPDYER-UHFFFAOYSA-N
XLogP4.85
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.85
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-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile
CID 104715383
2-(1-chloroethyl)-1-(3-chlorophenyl)benzimidazole
CID 43666718
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-methylbenzimidazole
CID 43666722
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-fluoro-6-methylbenzimidazole
CID 103593289
5-bromo-2-(1-chloroethyl)-1-(3-chlorophenyl)-6-fluorobenzimidazole
CID 66086140
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
6-chloro-2-(1-chloroethyl)-1-(2,6-difluorophenyl)benzimidazole
CID 115470912
6-chloro-2-(1-chloroethyl)-1-(2,6-dibromophenyl)benzimidazole
CID 107601547
6-chloro-2-(1-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 115471164
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
5-chloro-2-(1-chloroethyl)-1-phenylbenzimidazole
CID 43667015
2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile
CID 104715949

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile (CID 104715320) is 2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile is CC(Cl)c1nc2ccc(C#N)cc2n1-c1cccc(Cl)c1.
What is the InChIKey of 2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile?
The InChIKey is RMMXOYHEEPDYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3/c1-10(17)16-20-14-6-5-11(9-19)7-15(14)21(16)13-4-2-3-12(18)8-13/h2-8,10H,1H3.
What are the key properties of 2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile has a molecular weight of 316.19 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).