2-(chloromethyl)-1-methyl-5-nitro-1H-imidazole hydrochloride

• ChemBase ID: 243307
• Molecular Formular: C5H7Cl2N3O2
• Molecular Mass: 212.03398
• Monoisotopic Mass: 210.99153184
• SMILES: c1(n(c(nc1)CCl)C)[N+](=O)[O-].Cl
• Canonical SMILES: ClCc1ncc(n1C)[N+](=O)[O-].Cl
• InChI: InChI=1S/C5H6ClN3O2.ClH/c1-8-4(2-6)7-3-5(8)9(10)11;/h3H,2H2,1H3;1H
• InChIKey: MEOOSSXBNPQROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-methyl-5-nitro-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-1-methyl-5-nitroimidazole hydrochloride
• Synonyms: 2-(chloromethyl)-1-methyl-5-nitro-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD22578644
• PubChem SID: 164299217
• PubChem CID: 71721455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7680429
• LogD (pH = 7.4): 0.7681344
• Log P: 0.7681356
• Molar Refractivity: 39.6814 cm^3
• Polarizability: 14.661305 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.666

Product Information

• Purity: 95%