4-acetyl-5-methyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 82817
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: [nH]1c(=O)[nH]c(c1C(=O)C)C
• Canonical SMILES: CC(=O)c1[nH]c(=O)[nH]c1C
• InChI: InChI=1S/C6H8N2O2/c1-3-5(4(2)9)8-6(10)7-3/h1-2H3,(H2,7,8,10)
• InChIKey: BOLAKRYXHRIMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-5-methyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-acetyl-5-methyl-1,3-dihydroimidazol-2-one
• Synonyms: 4-Acetyl-5-methyl-1,3-dihydro-2H-imidazol-2-one

Database IDs

• CAS Number: 53064-61-2
• MDL Number: MFCD01566479
• PubChem SID: 162069936
• PubChem CID: 587644

CALCULATED PROPERTIES

• Acid pKa: 9.745945
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20857325
• LogD (pH = 7.4): -0.21035698
• Log P: -0.20855045
• Molar Refractivity: 37.0201 cm^3
• Polarizability: 13.29664 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful