2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile

C16H13ClN4 — CID 104719380

IUPAC2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile
SMILESCC(c1cccnc1)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H13ClN4/c1-11(13-5-3-7-19-10-13)21-14-6-2-4-12(9-18)16(14)20-15(21)8-17/h2-7,10-11H,8H2,1H3
InChIKeyWUOBZWIMJCDTOA-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.65
Rot. Bonds3

About 2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile (PubChem CID 104719380) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile
PubChem CID104719380
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile
SMILESCC(c1cccnc1)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H13ClN4/c1-11(13-5-3-7-19-10-13)21-14-6-2-4-12(9-18)16(14)20-15(21)8-17/h2-7,10-11H,8H2,1H3
InChIKeyWUOBZWIMJCDTOA-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-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
CID 104719189
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-(1-pyridin-3-ylethyl)imidazo[4,5-c]pyridine
CID 79292162
2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719787
2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile
CID 104719527
2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile
CID 104719500
2-(chloromethyl)-1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carbonitrile
CID 104719490
ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate
CID 104719511
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-6,7-difluoro-1-(1-pyridin-3-ylethyl)benzimidazole
CID 62533559

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile (CID 104719380) is 2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile is CC(c1cccnc1)n1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile?
The InChIKey is WUOBZWIMJCDTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4/c1-11(13-5-3-7-19-10-13)21-14-6-2-4-12(9-18)16(14)20-15(21)8-17/h2-7,10-11H,8H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-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-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).