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

• ChemBase ID: 114945
• Molecular Formular: C5H6BrN3O2
• Molecular Mass: 220.02404
• Monoisotopic Mass: 218.96433845
• SMILES: c1(c(nc([nH]1)CC)Br)[N+](=O)[O-]
• Canonical SMILES: CCc1nc(c([nH]1)[N+](=O)[O-])Br
• InChI: InChI=1S/C5H6BrN3O2/c1-2-3-7-4(6)5(8-3)9(10)11/h2H2,1H3,(H,7,8)
• InChIKey: ZVIJYFFMEHGGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11656477
• PubChem SID: 162099952
• PubChem CID: 15154425

CALCULATED PROPERTIES

• Acid pKa: 5.0591607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2332412
• LogD (pH = 7.4): 0.78407913
• Log P: 1.6819263
• Molar Refractivity: 43.1234 cm^3
• Polarizability: 15.879133 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.99
• Hydrophobicity(logP): 1.673

Product Information

• Purity: 95%; 95+%