1-acetyl(4,4,5,5-2H4)imidazolidin-2-one

• ChemBase ID: 159269
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: C1N(C(=O)NC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCNC1=O
• InChI: InChI=1S/C5H8N2O2/c1-4(8)7-3-2-6-5(7)9/h2-3H2,1H3,(H,6,9)
• InChIKey: JJWACYUTERPMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl(4,4,5,5-^2H₄)imidazolidin-2-one
• IUPAC Traditional name: 1-acetyl(4,4,5,5-^2H₄)imidazolidin-2-one
• Synonyms: 1-Acetyl-2-imidazolidinone-d4; N-Acetyl-2-imidazolidinone-d4; N-Acetylethylene Urea-d4

Database IDs

• CAS Number: 1189701-94-7
• PubChem SID: 162253404
• PubChem CID: 46779995

CALCULATED PROPERTIES

• Acid pKa: 13.465605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0993984
• LogD (pH = 7.4): -1.0993987
• Log P: -1.0993984
• Molar Refractivity: 30.5329 cm^3
• Polarizability: 11.731229 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Methanol
• Apperance: Light-Brown Solid