2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile

C12H12ClN3 — CID 104715267

IUPAC2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(CCCl)nc2ccc(C#N)cc21
InChIInChI=1S/C12H12ClN3/c1-2-16-11-7-9(8-14)3-4-10(11)15-12(16)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeySONXHGQXVZNUHY-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.71
Rot. Bonds3

About 2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile

2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile (PubChem CID 104715267) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
PubChem CID104715267
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(CCCl)nc2ccc(C#N)cc21
InChIInChI=1S/C12H12ClN3/c1-2-16-11-7-9(8-14)3-4-10(11)15-12(16)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeySONXHGQXVZNUHY-UHFFFAOYSA-N
XLogP2.71
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.71
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)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile
CID 114943412
2-(2-chloroethyl)-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715890
2-(2-chloroethyl)-1-ethyl-6-fluorobenzimidazole
CID 62377536
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486
2-butyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040583
2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715732
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
N-[(6-cyano-1-ethylbenzimidazol-2-yl)methyl]acetamide
CID 139469862
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile
CID 106382656
2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile
CID 104715345

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile (CID 104715267) is 2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile is CCn1c(CCCl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile?
The InChIKey is SONXHGQXVZNUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-2-16-11-7-9(8-14)3-4-10(11)15-12(16)5-6-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile?
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile has a molecular weight of 233.70 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 104715267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).