2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile

C17H14ClN3 — CID 104715383

IUPAC2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile
SMILESCc1ccc(-n2c(C(C)Cl)nc3ccc(C#N)cc32)cc1
InChIInChI=1S/C17H14ClN3/c1-11-3-6-14(7-4-11)21-16-9-13(10-19)5-8-15(16)20-17(21)12(2)18/h3-9,12H,1-2H3
InChIKeyKWAWPYAWSHRSDB-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.51
Rot. Bonds2

About 2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile (PubChem CID 104715383) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile
PubChem CID104715383
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile
SMILESCc1ccc(-n2c(C(C)Cl)nc3ccc(C#N)cc32)cc1
InChIInChI=1S/C17H14ClN3/c1-11-3-6-14(7-4-11)21-16-9-13(10-19)5-8-15(16)20-17(21)12(2)18/h3-9,12H,1-2H3
InChIKeyKWAWPYAWSHRSDB-UHFFFAOYSA-N
XLogP4.51
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.51
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-(3-chlorophenyl)benzimidazole-5-carbonitrile
CID 104715320
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43666710
2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 106330378
2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile
CID 104715834
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile
CID 104715949
1-(3-bromo-4-fluorophenyl)-2-(1-chloroethyl)-6-methylbenzimidazole
CID 104780064
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715583
2-(1-chloroethyl)-3-[(4-methylthiophen-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715892
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile (CID 104715383) is 2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile is Cc1ccc(-n2c(C(C)Cl)nc3ccc(C#N)cc32)cc1.
What is the InChIKey of 2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile?
The InChIKey is KWAWPYAWSHRSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c1-11-3-6-14(7-4-11)21-16-9-13(10-19)5-8-15(16)20-17(21)12(2)18/h3-9,12H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile has a molecular weight of 295.77 g/mol, XLogP of 4.51, 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-(4-methylphenyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).