2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid

C12H10BrN3O3 — CID 107971638

IUPAC2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid
SMILESCn1cnc(C(=O)Nc2ccc(Br)c(C(=O)O)c2)c1
InChIInChI=1S/C12H10BrN3O3/c1-16-5-10(14-6-16)11(17)15-7-2-3-9(13)8(4-7)12(18)19/h2-6H,1H3,(H,15,17)(H,18,19)
InChIKeyOVAJQVVIONUXNA-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.13
Rot. Bonds3

About 2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid

2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid (PubChem CID 107971638) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid
PubChem CID107971638
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid
SMILESCn1cnc(C(=O)Nc2ccc(Br)c(C(=O)O)c2)c1
InChIInChI=1S/C12H10BrN3O3/c1-16-5-10(14-6-16)11(17)15-7-2-3-9(13)8(4-7)12(18)19/h2-6H,1H3,(H,15,17)(H,18,19)
InChIKeyOVAJQVVIONUXNA-UHFFFAOYSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-[(5-bromopyridine-2-carbonyl)amino]benzoic acid
CID 115295703
2-bromo-5-[(4-chloropyridine-2-carbonyl)amino]benzoic acid
CID 115295635
N-(2-bromo-5-fluorophenyl)-1-methylimidazole-4-carboxamide
CID 103860189
N-(4-amino-3-fluorophenyl)-1-methylimidazole-4-carboxamide
CID 114022445
2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 107971161
N-(3-bromo-4-pyridinyl)-1-methylimidazole-4-carboxamide
CID 103874377
N-(3-chloro-4-pyridin-4-yloxyphenyl)-1-methylimidazole-4-carboxamide
CID 122156336
2-bromo-5-[(3-hydroxypyridine-2-carbonyl)amino]benzoic acid
CID 115295735
2-bromo-5-[(4-methyl-1,3-oxazole-5-carbonyl)amino]benzoic acid
CID 113281025
N-[3-(1-hydroxyethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973113
5-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxybenzoic acid
CID 107497446
2-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid
CID 104669902

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid (CID 107971638) is 2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid is Cn1cnc(C(=O)Nc2ccc(Br)c(C(=O)O)c2)c1.
What is the InChIKey of 2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid?
The InChIKey is OVAJQVVIONUXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-16-5-10(14-6-16)11(17)15-7-2-3-9(13)8(4-7)12(18)19/h2-6H,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid?
2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid has a molecular weight of 324.13 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(1-methylimidazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107971638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).