2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile

C16H18ClN3 — CID 104719821

IUPAC2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile
SMILESCC1(C)CCCC1n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H18ClN3/c1-16(2)8-4-7-13(16)20-12-6-3-5-11(10-18)15(12)19-14(20)9-17/h3,5-6,13H,4,7-9H2,1-2H3
InChIKeyOJFKCGDTXZSKCA-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.40
Rot. Bonds2

About 2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile (PubChem CID 104719821) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile
PubChem CID104719821
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile
SMILESCC1(C)CCCC1n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H18ClN3/c1-16(2)8-4-7-13(16)20-12-6-3-5-11(10-18)15(12)19-14(20)9-17/h3,5-6,13H,4,7-9H2,1-2H3
InChIKeyOJFKCGDTXZSKCA-UHFFFAOYSA-N
XLogP4.40
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.40
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-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile (CID 104719821) is 2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile is CC1(C)CCCC1n1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile?
The InChIKey is OJFKCGDTXZSKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-16(2)8-4-7-13(16)20-12-6-3-5-11(10-18)15(12)19-14(20)9-17/h3,5-6,13H,4,7-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile has a molecular weight of 287.79 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).