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

C16H11Cl2N3 — CID 64918563

IUPAC4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
SMILESCc1ccc2c(c1)nc(CCl)n2-c1cc(Cl)ccc1C#N
InChIInChI=1S/C16H11Cl2N3/c1-10-2-5-14-13(6-10)20-16(8-17)21(14)15-7-12(18)4-3-11(15)9-19/h2-7H,8H2,1H3
InChIKeyYUBYCJBYEMZODN-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.60
Rot. Bonds2

About 4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile

4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile (PubChem CID 64918563) has the molecular formula C16H11Cl2N3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
PubChem CID64918563
Molecular FormulaC16H11Cl2N3
Molecular Weight316.19 g/mol
Exact Mass315.03
IUPAC Name4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
SMILESCc1ccc2c(c1)nc(CCl)n2-c1cc(Cl)ccc1C#N
InChIInChI=1S/C16H11Cl2N3/c1-10-2-5-14-13(6-10)20-16(8-17)21(14)15-7-12(18)4-3-11(15)9-19/h2-7H,8H2,1H3
InChIKeyYUBYCJBYEMZODN-UHFFFAOYSA-N
XLogP4.60
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.60
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)-1-(2,5-dichlorophenyl)-5-methylbenzimidazole
CID 43660436
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile
CID 65346123
1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660921
3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 43660574
2-(chloromethyl)-1-(5-chloro-2-methylphenyl)-5-iodobenzimidazole
CID 66081223
2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole
CID 107637947
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-dimethylaniline
CID 106760326
1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 102854313
2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile
CID 104715399
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile
CID 43660555
2-(chloromethyl)-5-methyl-1-(3,4,5-trifluorophenyl)benzimidazole
CID 63547219
2-(chloromethyl)-5-methyl-1-(2-propan-2-ylphenyl)benzimidazole
CID 43660844

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile (CID 64918563) is 4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile is Cc1ccc2c(c1)nc(CCl)n2-c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile?
The InChIKey is YUBYCJBYEMZODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3/c1-10-2-5-14-13(6-10)20-16(8-17)21(14)15-7-12(18)4-3-11(15)9-19/h2-7H,8H2,1H3.
What are the key properties of 4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile?
4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile has a molecular weight of 316.19 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile is sourced from PubChem (CID 64918563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).