imidazolidin-4-one

• ChemBase ID: 798531
• Molecular Formular: C3H6N2O
• Molecular Mass: 86.09254
• Monoisotopic Mass: 86.04801282
• SMILES: N1CNC(=O)C1
• Canonical SMILES: C1NCNC1=O
• InChI: InChI=1S/C3H6N2O/c6-3-1-4-2-5-3/h4H,1-2H2,(H,5,6)
• InChIKey: GVONPBONFIJAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazolidin-4-one
• IUPAC Traditional name: imidazolidin-4-one
• Synonyms: 4-imidazolidinone

Database IDs

• CAS Number: 1704-79-6

CALCULATED PROPERTIES

• Acid pKa: 12.144566
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5401601
• LogD (pH = 7.4): -1.3624102
• Log P: -1.3595858
• Molar Refractivity: 20.3374 cm^3
• Polarizability: 8.301951 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%