1-(2-chloroethyl)-2-methyl-5-nitro-1H-imidazole

• ChemBase ID: 114879
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: c1(n(c(nc1)C)CCCl)[N+](=O)[O-]
• Canonical SMILES: ClCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C6H8ClN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3
• InChIKey: FSFWMJBQLWFXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13182-81-5
• MDL Number: MFCD00134457
• PubChem SID: 162099781
• PubChem CID: 83210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8948032
• LogD (pH = 7.4): 0.8952756
• Log P: 0.8952816
• Molar Refractivity: 43.2673 cm^3
• Polarizability: 16.395441 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.257
• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%; 95+%; 97%