2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile

C16H12BrN3 — CID 104720927

IUPAC2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile
SMILESCc1ccc(-c2nc3c(C#N)cccc3n2C)cc1Br
InChIInChI=1S/C16H12BrN3/c1-10-6-7-11(8-13(10)17)16-19-15-12(9-18)4-3-5-14(15)20(16)2/h3-8H,1-2H3
InChIKeyNRTOFHTUAGASGZ-UHFFFAOYSA-N
MW326.20 g/mol
LogP4.18
Rot. Bonds1

About 2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile

2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile (PubChem CID 104720927) has the molecular formula C16H12BrN3 and a molecular weight of 326.20 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile
PubChem CID104720927
Molecular FormulaC16H12BrN3
Molecular Weight326.20 g/mol
Exact Mass325.02
IUPAC Name2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile
SMILESCc1ccc(-c2nc3c(C#N)cccc3n2C)cc1Br
InChIInChI=1S/C16H12BrN3/c1-10-6-7-11(8-13(10)17)16-19-15-12(9-18)4-3-5-14(15)20(16)2/h3-8H,1-2H3
InChIKeyNRTOFHTUAGASGZ-UHFFFAOYSA-N
XLogP4.18
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-iodophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720981
2-(3,5-dichlorophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720958
2-(2,4-dibromophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 107941821
2-[3-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile
CID 104720712
2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile
CID 104720831
2-(4-fluoro-3-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720761
2-(5-bromothiophen-2-yl)-1-methylbenzimidazole-4-carbonitrile
CID 113445205
2-(2-bromo-3-fluorophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720863
1-methyl-2-(3-methyl-1,2-oxazol-5-yl)benzimidazole-4-carbonitrile
CID 113445212
1-methyl-2-(3-methylfuran-2-yl)benzimidazole-4-carbonitrile
CID 104720919
2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720772
1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzimidazole-4-carbonitrile
CID 104720742

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile (CID 104720927) is 2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile is Cc1ccc(-c2nc3c(C#N)cccc3n2C)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile?
The InChIKey is NRTOFHTUAGASGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3/c1-10-6-7-11(8-13(10)17)16-19-15-12(9-18)4-3-5-14(15)20(16)2/h3-8H,1-2H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile?
2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile has a molecular weight of 326.20 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 104720927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).