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

C16H18ClN3 — CID 104715834

IUPAC2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1C1(C)CCCC1
InChIInChI=1S/C16H18ClN3/c1-11(17)15-19-13-6-5-12(10-18)9-14(13)20(15)16(2)7-3-4-8-16/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyMDZHEIDFAFYGGR-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.50
Rot. Bonds2

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

2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile (PubChem CID 104715834) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile
PubChem CID104715834
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1C1(C)CCCC1
InChIInChI=1S/C16H18ClN3/c1-11(17)15-19-13-6-5-12(10-18)9-14(13)20(15)16(2)7-3-4-8-16/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyMDZHEIDFAFYGGR-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
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-piperidin-1-ylbenzimidazole-5-carbonitrile
CID 104715949
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole
CID 66081652
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile
CID 104715383
2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 106330378
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
CID 104715434
2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile
CID 104715476
2-(1-chloroethyl)-3-[(2-methylcyclopentyl)methyl]benzimidazole-5-carbonitrile
CID 107419733
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901
2-(1-chloroethyl)-3-(3-chlorophenyl)benzimidazole-5-carbonitrile
CID 104715320

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile (CID 104715834) is 2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile is CC(Cl)c1nc2ccc(C#N)cc2n1C1(C)CCCC1.
What is the InChIKey of 2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile?
The InChIKey is MDZHEIDFAFYGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-11(17)15-19-13-6-5-12(10-18)9-14(13)20(15)16(2)7-3-4-8-16/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile has a molecular weight of 287.79 g/mol, XLogP of 4.50, 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-(1-methylcyclopentyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).