2-bromo-5-nitro-1H-imidazole

• ChemBase ID: 66696
• Molecular Formular: C3H2BrN3O2
• Molecular Mass: 191.97088
• Monoisotopic Mass: 190.93303832
• SMILES: c1(nc(c[nH]1)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(n1)Br
• InChI: InChI=1S/C3H2BrN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)
• InChIKey: UWRJWMLKEHRGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitro-1H-imidazole; 2-bromo-4-nitro-1H-imidazole
• IUPAC Traditional name: 2-bromo-4-nitro-3H-imidazole; 2-bromo-4-nitro-1H-imidazole
• Synonyms: 2-Bromo-4-nitroimidazole; 2-Bromo-4-nitro-1H-imidazole; 2-Bromo-5-nitro-1H-imidazole

Database IDs

• CAS Number: 65902-59-2
• MDL Number: MFCD09038915
• PubChem SID: 162032433
• PubChem CID: 47754

CALCULATED PROPERTIES

• Acid pKa: 5.237742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5842843
• LogD (pH = 7.4): 0.057128374
• Log P: 0.9481181
• Molar Refractivity: 32.2114 cm^3
• Polarizability: 12.454574 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%