4-(2-methyl-4-nitro-1H-imidazol-1-yl)butan-2-one

• ChemBase ID: 79426
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: n1c(C)n(cc1[N+](=O)[O-])CCC(=O)C
• Canonical SMILES: CC(=O)CCn1cc(nc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H11N3O3/c1-6(12)3-4-10-5-8(11(13)14)9-7(10)2/h5H,3-4H2,1-2H3
• InChIKey: QVRUZNMMCTUEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-4-nitro-1H-imidazol-1-yl)butan-2-one
• IUPAC Traditional name: 4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one
• Synonyms: 4-(2-methyl-4-nitro-1H-imidazol-1-yl)butan-2-one

Database IDs

• CAS Number: 126664-28-6
• MDL Number: MFCD00173739
• PubChem SID: 162044189
• PubChem CID: 2775078

CALCULATED PROPERTIES

• Acid pKa: 18.87403
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.78057754
• LogD (pH = 7.4): 0.78057986
• Log P: 0.78057986
• Molar Refractivity: 50.3235 cm^3
• Polarizability: 18.340641 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%