2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile

C16H13ClN4 — CID 104715308

IUPAC2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1Cc1cccnc1
InChIInChI=1S/C16H13ClN4/c1-11(17)16-20-14-5-4-12(8-18)7-15(14)21(16)10-13-3-2-6-19-9-13/h2-7,9,11H,10H2,1H3
InChIKeyYLKTWVJVQAQFOC-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.65
Rot. Bonds3

About 2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 104715308) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID104715308
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1Cc1cccnc1
InChIInChI=1S/C16H13ClN4/c1-11(17)16-20-14-5-4-12(8-18)7-15(14)21(16)10-13-3-2-6-19-9-13/h2-7,9,11H,10H2,1H3
InChIKeyYLKTWVJVQAQFOC-UHFFFAOYSA-N
XLogP3.65
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(1-chloroethyl)-5-methyl-3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136372
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715583
2-(1-chloroethyl)-3-[(4-methylthiophen-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715892
2-amino-3-(2-pyridin-3-ylethyl)benzimidazole-5-carbonitrile
CID 104714857
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
6-bromo-2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 79302307
2-(1-chloroethyl)-3-[(2-methylcyclopentyl)methyl]benzimidazole-5-carbonitrile
CID 107419733
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile (CID 104715308) is 2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile is CC(Cl)c1nc2ccc(C#N)cc2n1Cc1cccnc1.
What is the InChIKey of 2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is YLKTWVJVQAQFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4/c1-11(17)16-20-14-5-4-12(8-18)7-15(14)21(16)10-13-3-2-6-19-9-13/h2-7,9,11H,10H2,1H3.
What are the key properties of 2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 296.76 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).