2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile

C16H12BrN3O — CID 104720772

IUPAC2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile
SMILESCOc1cc(Br)ccc1-c1nc2c(C#N)cccc2n1C
InChIInChI=1S/C16H12BrN3O/c1-20-13-5-3-4-10(9-18)15(13)19-16(20)12-7-6-11(17)8-14(12)21-2/h3-8H,1-2H3
InChIKeyGCSZEGROUNPZQX-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.88
Rot. Bonds2

About 2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile

2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile (PubChem CID 104720772) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile
PubChem CID104720772
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile
SMILESCOc1cc(Br)ccc1-c1nc2c(C#N)cccc2n1C
InChIInChI=1S/C16H12BrN3O/c1-20-13-5-3-4-10(9-18)15(13)19-16(20)12-7-6-11(17)8-14(12)21-2/h3-8H,1-2H3
InChIKeyGCSZEGROUNPZQX-UHFFFAOYSA-N
XLogP3.88
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dibromophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 107941821
2-(4-fluoro-3-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720761
2-(2-bromo-3-fluorophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720863
2-(5-bromothiophen-2-yl)-1-methylbenzimidazole-4-carbonitrile
CID 113445205
2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720927
2-(3,5-dichlorophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720958
1-methyl-2-(3-methyl-1,2-oxazol-5-yl)benzimidazole-4-carbonitrile
CID 113445212
1-methyl-2-(1-methyltriazol-4-yl)benzimidazole-4-carbonitrile
CID 112735729
2-[(2-methoxyphenyl)methyl]-1-methylbenzimidazole-4-carbonitrile
CID 104720782
2-(4-iodophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720981
2-(3-ethyl-1-methylpyrazol-4-yl)-1-methylbenzimidazole-4-carbonitrile
CID 102811455
2-[3-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile
CID 104720712

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile (CID 104720772) is 2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile is COc1cc(Br)ccc1-c1nc2c(C#N)cccc2n1C.
What is the InChIKey of 2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile?
The InChIKey is GCSZEGROUNPZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c1-20-13-5-3-4-10(9-18)15(13)19-16(20)12-7-6-11(17)8-14(12)21-2/h3-8H,1-2H3.
What are the key properties of 2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile?
2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile has a molecular weight of 342.20 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 104720772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).