3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid

C10H6BrN3O4 — CID 82801839

IUPAC3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cnc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C10H6BrN3O4/c11-7-3-6(10(15)16)1-2-8(7)13-4-9(12-5-13)14(17)18/h1-5H,(H,15,16)
InChIKeyLSFCWBGNTDLHRI-UHFFFAOYSA-N
MW312.08 g/mol
LogP2.24
Rot. Bonds3

About 3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid

3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid (PubChem CID 82801839) has the molecular formula C10H6BrN3O4 and a molecular weight of 312.08 g/mol. Its IUPAC name is 3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid
PubChem CID82801839
Molecular FormulaC10H6BrN3O4
Molecular Weight312.08 g/mol
Exact Mass310.95
IUPAC Name3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cnc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C10H6BrN3O4/c11-7-3-6(10(15)16)1-2-8(7)13-4-9(12-5-13)14(17)18/h1-5H,(H,15,16)
InChIKeyLSFCWBGNTDLHRI-UHFFFAOYSA-N
XLogP2.24
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-methylphenyl)-4-nitroimidazole
CID 53231765
3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid
CID 102766087
3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 82800709
4-(4-nitroimidazol-1-yl)quinoline-2-carboxylic acid
CID 63374282
1-(2,5-dichlorophenyl)-4-nitroimidazole
CID 24756833
3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid
CID 80517400
1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid
CID 82994915
1-(5-bromo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 65343542
2-bromo-5-carboxyphenolate
CID 54741926
1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid
CID 116739681
5-bromo-6-nitropyridine-3-carboxylic acid
CID 131190214
4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid
CID 55210885

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid?
The IUPAC name of 3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid (CID 82801839) is 3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2cnc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid?
The InChIKey is LSFCWBGNTDLHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O4/c11-7-3-6(10(15)16)1-2-8(7)13-4-9(12-5-13)14(17)18/h1-5H,(H,15,16).
What are the key properties of 3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid?
3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid has a molecular weight of 312.08 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid is sourced from PubChem (CID 82801839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).