2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile

C16H12ClN3 — CID 104719319

IUPAC2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile
SMILESCc1cccc(-n2c(CCl)nc3c(C#N)cccc32)c1
InChIInChI=1S/C16H12ClN3/c1-11-4-2-6-13(8-11)20-14-7-3-5-12(10-18)16(14)19-15(20)9-17/h2-8H,9H2,1H3
InChIKeyANNNWSGYZPWJER-UHFFFAOYSA-N
MW281.75 g/mol
LogP3.94
Rot. Bonds2

About 2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile (PubChem CID 104719319) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile
PubChem CID104719319
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile
SMILESCc1cccc(-n2c(CCl)nc3c(C#N)cccc32)c1
InChIInChI=1S/C16H12ClN3/c1-11-4-2-6-13(8-11)20-14-7-3-5-12(10-18)16(14)19-15(20)9-17/h2-8H,9H2,1H3
InChIKeyANNNWSGYZPWJER-UHFFFAOYSA-N
XLogP3.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 53.94
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

1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
CID 104719316
2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile
CID 104719818
2-(chloromethyl)-1-(2,5-dichlorophenyl)benzimidazole-4-carbonitrile
CID 104719274
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 43660574
1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
CID 107601645
2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
CID 104719537
2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile
CID 106295026
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104719790

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile (CID 104719319) is 2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile is Cc1cccc(-n2c(CCl)nc3c(C#N)cccc32)c1.
What is the InChIKey of 2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile?
The InChIKey is ANNNWSGYZPWJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c1-11-4-2-6-13(8-11)20-14-7-3-5-12(10-18)16(14)19-15(20)9-17/h2-8H,9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile has a molecular weight of 281.75 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).