2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile

C15H16ClN3 — CID 104719797

IUPAC2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2CCC1CC1
InChIInChI=1S/C15H16ClN3/c16-8-6-14-18-15-12(10-17)2-1-3-13(15)19(14)9-7-11-4-5-11/h1-3,11H,4-9H2
InChIKeyOAFLLOMCCRYFNZ-UHFFFAOYSA-N
MW273.77 g/mol
LogP3.49
Rot. Bonds5

About 2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile (PubChem CID 104719797) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
PubChem CID104719797
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2CCC1CC1
InChIInChI=1S/C15H16ClN3/c16-8-6-14-18-15-12(10-17)2-1-3-13(15)19(14)9-7-11-4-5-11/h1-3,11H,4-9H2
InChIKeyOAFLLOMCCRYFNZ-UHFFFAOYSA-N
XLogP3.49
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 53.49
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-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719543
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719840
2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349
2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
CID 104763364
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719729
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
CID 104719711
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425
2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide
CID 104719404
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile (CID 104719797) is 2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCCl)n2CCC1CC1.
What is the InChIKey of 2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile?
The InChIKey is OAFLLOMCCRYFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3/c16-8-6-14-18-15-12(10-17)2-1-3-13(15)19(14)9-7-11-4-5-11/h1-3,11H,4-9H2.
What are the key properties of 2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile has a molecular weight of 273.77 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).