3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid

C15H8BrN3O2 — CID 82778261

IUPAC3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid
SMILESN#Cc1cc(Br)ccc1-n1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H8BrN3O2/c16-11-2-4-13(10(5-11)7-17)19-8-18-12-3-1-9(15(20)21)6-14(12)19/h1-6,8H,(H,20,21)
InChIKeyRBYMREDXGQYIDG-UHFFFAOYSA-N
MW342.15 g/mol
LogP3.36
Rot. Bonds2

About 3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid

3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid (PubChem CID 82778261) has the molecular formula C15H8BrN3O2 and a molecular weight of 342.15 g/mol. Its IUPAC name is 3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid
PubChem CID82778261
Molecular FormulaC15H8BrN3O2
Molecular Weight342.15 g/mol
Exact Mass340.98
IUPAC Name3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid
SMILESN#Cc1cc(Br)ccc1-n1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H8BrN3O2/c16-11-2-4-13(10(5-11)7-17)19-8-18-12-3-1-9(15(20)21)6-14(12)19/h1-6,8H,(H,20,21)
InChIKeyRBYMREDXGQYIDG-UHFFFAOYSA-N
XLogP3.36
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790695
5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile
CID 114890912
3-(2-iodophenyl)benzimidazole-5-carboxylic acid
CID 82790606
3-(4-chloro-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790998
3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid
CID 107576704
1-(5-bromo-2-methylphenyl)benzimidazole-5-carboxylic acid
CID 43806541
1-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 43566681
3-(2,3-dimethylphenyl)benzimidazole-5-carboxylic acid
CID 82790901
3-(2,3,5-trifluorophenyl)benzimidazole-5-carboxylic acid
CID 82774507
3-(4-iodophenyl)benzimidazole-5-carboxylic acid
CID 82790830
3-(2,5-dichloro-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 104727768
4-(5-bromobenzimidazol-1-yl)benzoic acid
CID 167161055

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid (CID 82778261) is 3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid is N#Cc1cc(Br)ccc1-n1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid?
The InChIKey is RBYMREDXGQYIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrN3O2/c16-11-2-4-13(10(5-11)7-17)19-8-18-12-3-1-9(15(20)21)6-14(12)19/h1-6,8H,(H,20,21).
What are the key properties of 3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid?
3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid has a molecular weight of 342.15 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82778261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).