1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile

C15H9BrClN3 — CID 104719316

IUPAC1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2-c1ccc(Br)cc1
InChIInChI=1S/C15H9BrClN3/c16-11-4-6-12(7-5-11)20-13-3-1-2-10(9-18)15(13)19-14(20)8-17/h1-7H,8H2
InChIKeyMNJMJQWRRRRXCA-UHFFFAOYSA-N
MW346.62 g/mol
LogP4.40
Rot. Bonds2

About 1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile

1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile (PubChem CID 104719316) has the molecular formula C15H9BrClN3 and a molecular weight of 346.62 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
PubChem CID104719316
Molecular FormulaC15H9BrClN3
Molecular Weight346.62 g/mol
Exact Mass344.97
IUPAC Name1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2-c1ccc(Br)cc1
InChIInChI=1S/C15H9BrClN3/c16-11-4-6-12(7-5-11)20-13-3-1-2-10(9-18)15(13)19-14(20)8-17/h1-7H,8H2
InChIKeyMNJMJQWRRRRXCA-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-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile
CID 104719319
1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
CID 107601645
2-(chloromethyl)-1-(2,5-dichlorophenyl)benzimidazole-4-carbonitrile
CID 104719274
2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile
CID 104719818
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153
2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile
CID 106295026
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
1-(3-bromo-4-chlorophenyl)-4-chloro-2-(chloromethyl)benzimidazole
CID 104838473
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile (CID 104719316) is 1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCl)n2-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile?
The InChIKey is MNJMJQWRRRRXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClN3/c16-11-4-6-12(7-5-11)20-13-3-1-2-10(9-18)15(13)19-14(20)8-17/h1-7H,8H2.
What are the key properties of 1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile?
1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile 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 1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).