5-(4-bromophenoxy)-1-methyl-4-nitro-1H-imidazole

• ChemBase ID: 239281
• Molecular Formular: C10H8BrN3O3
• Molecular Mass: 298.09282
• Monoisotopic Mass: 296.97490313
• SMILES: c1(c(n(cn1)C)Oc1ccc(Br)cc1)[N+](=O)[O-]
• Canonical SMILES: Brc1ccc(cc1)Oc1n(C)cnc1[N+](=O)[O-]
• InChI: InChI=1S/C10H8BrN3O3/c1-13-6-12-9(14(15)16)10(13)17-8-4-2-7(11)3-5-8/h2-6H,1H3
• InChIKey: ZNEXPAPTIKHSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenoxy)-1-methyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 5-(4-bromophenoxy)-1-methyl-4-nitroimidazole
• Synonyms: 5-(4-bromophenoxy)-1-methyl-4-nitro-1H-imidazole

Database IDs

• MDL Number: MFCD07993703
• PubChem SID: 164295191
• PubChem CID: 18095022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9712243
• LogD (pH = 7.4): 2.9712243
• Log P: 2.9712243
• Molar Refractivity: 64.6646 cm^3
• Polarizability: 24.135101 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%