4-bromo-2-nitro-1H-imidazole

• ChemBase ID: 288456
• Molecular Formular: C3H2BrN3O2
• Molecular Mass: 191.97088
• Monoisotopic Mass: 190.93303832
• SMILES: O=[N+](c1nc(Br)c[nH]1)[O-]
• Canonical SMILES: [O-][N+](=O)c1nc(c[nH]1)Br
• InChI: InChI=1S/C3H2BrN3O2/c4-2-1-5-3(6-2)7(8)9/h1H,(H,5,6)
• InChIKey: MRIWERSFZMOJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitro-1H-imidazole
• IUPAC Traditional name: 4-bromo-2-nitro-1H-imidazole
• Synonyms: 4-Bromo-2-nitro-1H-imidazole

Database IDs

• CAS Number: 121816-84-0
• MDL Number: MFCD09028957
• PubChem SID: 180673987
• PubChem CID: 14358387

CALCULATED PROPERTIES

• Acid pKa: 6.3029313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3923291
• LogD (pH = 7.4): 0.48873216
• Log P: 1.4532846
• Molar Refractivity: 33.2716 cm^3
• Polarizability: 12.425866 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%