3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile

C17H14ClN3 — CID 115553377

IUPAC3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1c(CCl)nc2cccc(C)c21
InChIInChI=1S/C17H14ClN3/c1-11-6-7-13(10-19)8-15(11)21-16(9-18)20-14-5-3-4-12(2)17(14)21/h3-8H,9H2,1-2H3
InChIKeyMGGVGHHQBBLWLA-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.25
Rot. Bonds2

About 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile

3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile (PubChem CID 115553377) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile
PubChem CID115553377
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1c(CCl)nc2cccc(C)c21
InChIInChI=1S/C17H14ClN3/c1-11-6-7-13(10-19)8-15(11)21-16(9-18)20-14-5-3-4-12(2)17(14)21/h3-8H,9H2,1-2H3
InChIKeyMGGVGHHQBBLWLA-UHFFFAOYSA-N
XLogP4.25
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.25
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

4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile
CID 115553385
2-(chloromethyl)-1-(3-chloro-2-methylphenyl)-7-methylbenzimidazole
CID 115552935
1-(2-chloro-4-iodophenyl)-2-(chloromethyl)-7-methylbenzimidazole
CID 107607310
3-(benzotriazol-2-yl)-4-methylbenzonitrile
CID 142154128
3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile
CID 62104310
2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole
CID 115552801
3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 43660574
2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104715332
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile
CID 104715399
4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile
CID 104849674
1-(4-bromo-2-methylphenyl)-7-chloro-2-(chloromethyl)benzimidazole
CID 43660462

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile (CID 115553377) is 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1-n1c(CCl)nc2cccc(C)c21.
What is the InChIKey of 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile?
The InChIKey is MGGVGHHQBBLWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c1-11-6-7-13(10-19)8-15(11)21-16(9-18)20-14-5-3-4-12(2)17(14)21/h3-8H,9H2,1-2H3.
What are the key properties of 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile?
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile has a molecular weight of 295.77 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile is sourced from PubChem (CID 115553377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).