2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile

C17H20ClN3 — CID 114548704

IUPAC2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C1CCC(C)(C)C1
InChIInChI=1S/C17H20ClN3/c1-11(18)16-20-15-12(10-19)5-4-6-14(15)21(16)13-7-8-17(2,3)9-13/h4-6,11,13H,7-9H2,1-3H3
InChIKeyUTQSOZLMIMOILR-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.96
Rot. Bonds2

About 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile

2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile (PubChem CID 114548704) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
PubChem CID114548704
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C1CCC(C)(C)C1
InChIInChI=1S/C17H20ClN3/c1-11(18)16-20-15-12(10-19)5-4-6-14(15)21(16)13-7-8-17(2,3)9-13/h4-6,11,13H,7-9H2,1-3H3
InChIKeyUTQSOZLMIMOILR-UHFFFAOYSA-N
XLogP4.96
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile (CID 114548704) is 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile is CC(Cl)c1nc2c(C#N)cccc2n1C1CCC(C)(C)C1.
What is the InChIKey of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile?
The InChIKey is UTQSOZLMIMOILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-11(18)16-20-15-12(10-19)5-4-6-14(15)21(16)13-7-8-17(2,3)9-13/h4-6,11,13H,7-9H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile has a molecular weight of 301.82 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 114548704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).