2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile

C15H9BrClN3 — CID 43660555

IUPAC2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile
SMILESN#Cc1ccccc1-n1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C15H9BrClN3/c16-11-5-6-14-12(7-11)19-15(8-17)20(14)13-4-2-1-3-10(13)9-18/h1-7H,8H2
InChIKeyZZAZNOAHPMTGCZ-UHFFFAOYSA-N
MW346.62 g/mol
LogP4.40
Rot. Bonds2

About 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile

2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile (PubChem CID 43660555) has the molecular formula C15H9BrClN3 and a molecular weight of 346.62 g/mol. Its IUPAC name is 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile
PubChem CID43660555
Molecular FormulaC15H9BrClN3
Molecular Weight346.62 g/mol
Exact Mass344.97
IUPAC Name2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile
SMILESN#Cc1ccccc1-n1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C15H9BrClN3/c16-11-5-6-14-12(7-11)19-15(8-17)20(14)13-4-2-1-3-10(13)9-18/h1-7H,8H2
InChIKeyZZAZNOAHPMTGCZ-UHFFFAOYSA-N
XLogP4.40
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.62
LogP ≤ 54.40
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-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
CID 116738695
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile
CID 65346123
5-bromo-2-(chloromethyl)-1-(3-chloro-2-methylphenyl)benzimidazole
CID 43660831
5-bromo-2-(2-chloroethyl)-1-(2-iodophenyl)benzimidazole
CID 43666840
5-bromo-1-(2-bromo-4-chlorophenyl)-2-(chloromethyl)benzimidazole
CID 81275644
4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 64918563
5-bromo-2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43660511
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile
CID 82684234
1-(4-bromo-2-chlorophenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 43661001
5-bromo-1-(5-chloro-2-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 43660441
1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 43660459
3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
CID 107791843

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile?
The IUPAC name of 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile (CID 43660555) is 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile?
The canonical SMILES for 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile is N#Cc1ccccc1-n1c(CCl)nc2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile?
The InChIKey is ZZAZNOAHPMTGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClN3/c16-11-5-6-14-12(7-11)19-15(8-17)20(14)13-4-2-1-3-10(13)9-18/h1-7H,8H2.
What are the key properties of 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile?
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile has a molecular weight of 346.62 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile is sourced from PubChem (CID 43660555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).