1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid

C11H6BrN3O2 — CID 107281325

IUPAC1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid
SMILESN#Cc1ccc(-n2cnc(C(=O)O)c2)cc1Br
InChIInChI=1S/C11H6BrN3O2/c12-9-3-8(2-1-7(9)4-13)15-5-10(11(16)17)14-6-15/h1-3,5-6H,(H,16,17)
InChIKeyJHDPBZLVOHSUSG-UHFFFAOYSA-N
MW292.09 g/mol
LogP2.20
Rot. Bonds2

About 1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid

1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid (PubChem CID 107281325) has the molecular formula C11H6BrN3O2 and a molecular weight of 292.09 g/mol. Its IUPAC name is 1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid
PubChem CID107281325
Molecular FormulaC11H6BrN3O2
Molecular Weight292.09 g/mol
Exact Mass290.96
IUPAC Name1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid
SMILESN#Cc1ccc(-n2cnc(C(=O)O)c2)cc1Br
InChIInChI=1S/C11H6BrN3O2/c12-9-3-8(2-1-7(9)4-13)15-5-10(11(16)17)14-6-15/h1-3,5-6H,(H,16,17)
InChIKeyJHDPBZLVOHSUSG-UHFFFAOYSA-N
XLogP2.20
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyano-3-fluorophenyl)imidazole-4-carboxylic acid
CID 71564615
1-(3-cyanophenyl)imidazole-4-carboxylic acid
CID 69379074
1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid
CID 162656866
1-(3,4-dimethylphenyl)imidazole-4-carboxylic acid
CID 23444996
1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
CID 162647609
1-(3,5-dimethylphenyl)imidazole-4-carboxylic acid
CID 62057706
1-(2-bromo-5-fluorophenyl)imidazole-4-carboxylic acid
CID 107639020
1-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 55029975
2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107275649
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile
CID 107276857

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid (CID 107281325) is 1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid is N#Cc1ccc(-n2cnc(C(=O)O)c2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid?
The InChIKey is JHDPBZLVOHSUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O2/c12-9-3-8(2-1-7(9)4-13)15-5-10(11(16)17)14-6-15/h1-3,5-6H,(H,16,17).
What are the key properties of 1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid?
1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid has a molecular weight of 292.09 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 107281325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).