5-bromo-1,2-dimethyl-4-nitro-1H-imidazole

• ChemBase ID: 263458
• Molecular Formular: C5H6BrN3O2
• Molecular Mass: 220.02404
• Monoisotopic Mass: 218.96433845
• SMILES: c1(nc(n(c1Br)C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nc(n(c1Br)C)C
• InChI: InChI=1S/C5H6BrN3O2/c1-3-7-5(9(10)11)4(6)8(3)2/h1-2H3
• InChIKey: DDNLLYFCHCFJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-dimethyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 5-bromo-1,2-dimethyl-4-nitroimidazole
• Synonyms: 5-bromo-1,2-dimethyl-4-nitro-1H-imidazole

Database IDs

• MDL Number: MFCD11557162
• PubChem SID: 164319368
• PubChem CID: 30491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2050662
• LogD (pH = 7.4): 1.2050664
• Log P: 1.2050664
• Molar Refractivity: 43.3932 cm^3
• Polarizability: 15.804278 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.808

Product Information

• Purity: 95%