3-(5-bromo-2-methyl-4-nitro-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 123986
• Molecular Formular: C7H8BrN3O4
• Molecular Mass: 278.06012
• Monoisotopic Mass: 276.96981775
• SMILES: c1(nc(n(c1Br)CCC(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCn1c(C)nc(c1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H8BrN3O4/c1-4-9-7(11(14)15)6(8)10(4)3-2-5(12)13/h2-3H2,1H3,(H,12,13)
• InChIKey: CAVNLDPSIVBZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-methyl-4-nitro-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(5-bromo-2-methyl-4-nitroimidazol-1-yl)propanoic acid
• Synonyms: 3-(5-bromo-2-methyl-4-nitro-1H-imidazol-1-yl)propanoic acid

Database IDs

• PubChem SID: 162218339
• PubChem CID: 15154430

CALCULATED PROPERTIES

• Acid pKa: 2.4898596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9760858
• LogD (pH = 7.4): -2.5917184
• Log P: 0.9200625
• Molar Refractivity: 54.1772 cm^3
• Polarizability: 20.227695 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true