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

• ChemBase ID: 239540
• Molecular Formular: C4H4BrN3O2
• Molecular Mass: 205.99746
• Monoisotopic Mass: 204.94868838
• SMILES: c1(ncn(c1Br)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ncn(c1Br)C
• InChI: InChI=1S/C4H4BrN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3
• InChIKey: PQZGBZGIQGQAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 5-bromo-1-methyl-4-nitroimidazole
• Synonyms: 5-bromo-1-methyl-4-nitro-1H-imidazole

Database IDs

• MDL Number: MFCD12189404
• PubChem SID: 164295450
• PubChem CID: 13620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0820017
• LogD (pH = 7.4): 1.0820017
• Log P: 1.0820017
• Molar Refractivity: 38.9525 cm^3
• Polarizability: 14.103954 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.539

Product Information

• Purity: 95%