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

• ChemBase ID: 798497
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: [nH]1c(=O)[nH]c(c1)C
• Canonical SMILES: Cc1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C4H6N2O/c1-3-2-5-4(7)6-3/h2H,1H3,(H2,5,6,7)
• InChIKey: MCSCIFLXNFLCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1192-34-3

CALCULATED PROPERTIES

• Acid pKa: 10.870801
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.16580418
• LogD (pH = 7.4): -0.16593829
• Log P: -0.16580246
• Molar Refractivity: 26.1637 cm^3
• Polarizability: 9.508455 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%