3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile

C16H12ClN3 — CID 43660574

IUPAC3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
SMILESCc1ccc2c(c1)nc(CCl)n2-c1cccc(C#N)c1
InChIInChI=1S/C16H12ClN3/c1-11-5-6-15-14(7-11)19-16(9-17)20(15)13-4-2-3-12(8-13)10-18/h2-8H,9H2,1H3
InChIKeyKUVVZLMRFYOGMC-UHFFFAOYSA-N
MW281.75 g/mol
LogP3.94
Rot. Bonds2

About 3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile

3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile (PubChem CID 43660574) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
PubChem CID43660574
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
SMILESCc1ccc2c(c1)nc(CCl)n2-c1cccc(C#N)c1
InChIInChI=1S/C16H12ClN3/c1-11-5-6-15-14(7-11)19-16(9-17)20(15)13-4-2-3-12(8-13)10-18/h2-8H,9H2,1H3
InChIKeyKUVVZLMRFYOGMC-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

3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile
CID 66080040
2-(chloromethyl)-5-methyl-1-(3,4,5-trifluorophenyl)benzimidazole
CID 63547219
2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43660372
2-(chloromethyl)-1-(2,6-dibromophenyl)-5-methylbenzimidazole
CID 107601483
1-(3-bromophenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
CID 43666700
4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 64918563
2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile
CID 104719319
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660941
1-(3-chloro-5-fluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 107368467
2-(chloromethyl)-5-methyl-1-(2-propan-2-ylphenyl)benzimidazole
CID 43660844
2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile
CID 104715399
1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660921

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile?
The IUPAC name of 3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile (CID 43660574) is 3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile?
The canonical SMILES for 3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile is Cc1ccc2c(c1)nc(CCl)n2-c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile?
The InChIKey is KUVVZLMRFYOGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c1-11-5-6-15-14(7-11)19-16(9-17)20(15)13-4-2-3-12(8-13)10-18/h2-8H,9H2,1H3.
What are the key properties of 3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile?
3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile 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 3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile is sourced from PubChem (CID 43660574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).