2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile

C14H14ClN3 — CID 113445072

IUPAC2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2C1CCC1
InChIInChI=1S/C14H14ClN3/c15-8-7-13-17-14-10(9-16)3-1-6-12(14)18(13)11-4-2-5-11/h1,3,6,11H,2,4-5,7-8H2
InChIKeyMLQNRGOUHKKPBS-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.41
Rot. Bonds3

About 2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile (PubChem CID 113445072) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
PubChem CID113445072
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2C1CCC1
InChIInChI=1S/C14H14ClN3/c15-8-7-13-17-14-10(9-16)3-1-6-12(14)18(13)11-4-2-5-11/h1,3,6,11H,2,4-5,7-8H2
InChIKeyMLQNRGOUHKKPBS-UHFFFAOYSA-N
XLogP3.41
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.41
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-chloro-2-(2-chloroethyl)-1-cyclobutylbenzimidazole
CID 104838040
2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
CID 104719479
2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile
CID 104719849
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719840
2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719543
2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile
CID 104719893
2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 104719821
2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719292
2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719729
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile (CID 113445072) is 2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCCl)n2C1CCC1.
What is the InChIKey of 2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile?
The InChIKey is MLQNRGOUHKKPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c15-8-7-13-17-14-10(9-16)3-1-6-12(14)18(13)11-4-2-5-11/h1,3,6,11H,2,4-5,7-8H2.
What are the key properties of 2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile has a molecular weight of 259.74 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 113445072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).