2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile

C14H14ClN3 — CID 113444574

IUPAC2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(CC3CCC3)c2c1
InChIInChI=1S/C14H14ClN3/c15-7-14-17-12-5-4-11(8-16)6-13(12)18(14)9-10-2-1-3-10/h4-6,10H,1-3,7,9H2
InChIKeyWOSCLRLYSKWLGE-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.45
Rot. Bonds3

About 2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile

2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile (PubChem CID 113444574) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
PubChem CID113444574
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(CC3CCC3)c2c1
InChIInChI=1S/C14H14ClN3/c15-7-14-17-12-5-4-11(8-16)6-13(12)18(14)9-10-2-1-3-10/h4-6,10H,1-3,7,9H2
InChIKeyWOSCLRLYSKWLGE-UHFFFAOYSA-N
XLogP3.45
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.45
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-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 107297311
2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715486
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 106004953
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104715292
5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
CID 66088881
2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715623
3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile
CID 143699867
6-chloro-2-(2-chloroethyl)-1-(cyclopentylmethyl)benzimidazole
CID 115471068
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile (CID 113444574) is 2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CCl)n(CC3CCC3)c2c1.
What is the InChIKey of 2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is WOSCLRLYSKWLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c15-7-14-17-12-5-4-11(8-16)6-13(12)18(14)9-10-2-1-3-10/h4-6,10H,1-3,7,9H2.
What are the key properties of 2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 259.74 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 113444574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).