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

• ChemBase ID: 284430
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: c1(ncn(c1CCl)C)[N+](=O)[O-]
• Canonical SMILES: ClCc1n(C)cnc1[N+](=O)[O-]
• InChI: InChI=1S/C5H6ClN3O2/c1-8-3-7-5(9(10)11)4(8)2-6/h3H,2H2,1H3
• InChIKey: ZADABFJLBASRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11557211
• PubChem SID: 180669961
• PubChem CID: 15032484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1201365
• LogD (pH = 7.4): 1.1201367
• Log P: 1.1201367
• Molar Refractivity: 41.2921 cm^3
• Polarizability: 14.663008 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.346

Product Information

• Purity: 95%