1-ethyl-5-iodo-2-methyl-4-nitro-1H-imidazole

• ChemBase ID: 79601
• Molecular Formular: C6H8IN3O2
• Molecular Mass: 281.05109
• Monoisotopic Mass: 280.96612451
• SMILES: n1c(C)n(c(c1[N+](=O)[O-])I)CC
• Canonical SMILES: CCn1c(C)nc(c1I)[N+](=O)[O-]
• InChI: InChI=1S/C6H8IN3O2/c1-3-9-4(2)8-6(5(9)7)10(11)12/h3H2,1-2H3
• InChIKey: FWPDXKAPOBVGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-iodo-2-methyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 1-ethyl-5-iodo-2-methyl-4-nitroimidazole
• Synonyms: 1-ethyl-5-iodo-2-methyl-4-nitro-1H-imidazole

Database IDs

• CAS Number: 35681-66-4
• MDL Number: MFCD00100439
• PubChem SID: 162044364
• PubChem CID: 2775242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1936922
• LogD (pH = 7.4): 2.1936924
• Log P: 2.1936924
• Molar Refractivity: 52.3984 cm^3
• Polarizability: 19.989904 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%