2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile

C15H8BrCl2N3 — CID 65346123

IUPAC2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1-n1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C15H8BrCl2N3/c16-10-2-4-12-14(5-10)21(15(7-17)20-12)13-6-11(18)3-1-9(13)8-19/h1-6H,7H2
InChIKeySTBMAWCNSYKWKT-UHFFFAOYSA-N
MW381.06 g/mol
LogP5.05
Rot. Bonds2

About 2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile

2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile (PubChem CID 65346123) has the molecular formula C15H8BrCl2N3 and a molecular weight of 381.06 g/mol. Its IUPAC name is 2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile
PubChem CID65346123
Molecular FormulaC15H8BrCl2N3
Molecular Weight381.06 g/mol
Exact Mass378.93
IUPAC Name2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1-n1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C15H8BrCl2N3/c16-10-2-4-12-14(5-10)21(15(7-17)20-12)13-6-11(18)3-1-9(13)8-19/h1-6H,7H2
InChIKeySTBMAWCNSYKWKT-UHFFFAOYSA-N
XLogP5.05
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.06
LogP ≤ 55.05
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-(2-amino-6-bromobenzimidazol-1-yl)-4-chlorobenzonitrile
CID 65345207
4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 64918563
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile
CID 43660555
6-bromo-2-(chloromethyl)-1-(4-chlorophenyl)benzimidazole
CID 65344978
6-bromo-2-(chloromethyl)-1-(2-fluoro-5-methylphenyl)benzimidazole
CID 65344941
6-bromo-1-(5-bromo-2-methylphenyl)-2-(chloromethyl)benzimidazole
CID 65344902
5-bromo-1-(2-bromo-4-chlorophenyl)-2-(chloromethyl)benzimidazole
CID 81275644
2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
CID 116738695
5-bromo-1-(5-chloro-2-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 43660441
6-bromo-1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)benzimidazole
CID 107593137
1-(4-bromo-2,6-difluorophenyl)-6-chloro-2-(chloromethyl)benzimidazole
CID 115471654
6-bromo-1-(4-chloro-3-fluorophenyl)-2-(chloromethyl)benzimidazole
CID 65346271

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile?
The IUPAC name of 2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile (CID 65346123) is 2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile?
The canonical SMILES for 2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1-n1c(CCl)nc2ccc(Br)cc21.
What is the InChIKey of 2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile?
The InChIKey is STBMAWCNSYKWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl2N3/c16-10-2-4-12-14(5-10)21(15(7-17)20-12)13-6-11(18)3-1-9(13)8-19/h1-6H,7H2.
What are the key properties of 2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile?
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile has a molecular weight of 381.06 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-4-chlorobenzonitrile is sourced from PubChem (CID 65346123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).