4-bromo-5-nitro-1H-imidazole

• ChemBase ID: 122961
• Molecular Formular: C3H2BrN3O2
• Molecular Mass: 191.97088
• Monoisotopic Mass: 190.93303832
• SMILES: c1([N+](=O)[O-])c(nc[nH]1)Br
• Canonical SMILES: [O-][N+](=O)c1c(Br)nc[nH]1
• InChI: InChI=1S/C3H2BrN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)
• InChIKey: KSEFBYAEHWXHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6963-65-1
• MDL Number: MFCD00033542
• PubChem SID: 162217314
• PubChem CID: 23401

CALCULATED PROPERTIES

• Acid pKa: 8.739341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8581009
• LogD (pH = 7.4): 0.84090644
• Log P: 0.85832566
• Molar Refractivity: 33.0516 cm^3
• Polarizability: 12.41773 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.875

Product Information

• Purity: 95%; 95+%; 97%