3-(propan-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 266190
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: N1(C(=O)NCC1=O)C(C)C
• Canonical SMILES: CC(N1C(=O)CNC1=O)C
• InChI: InChI=1S/C6H10N2O2/c1-4(2)8-5(9)3-7-6(8)10/h4H,3H2,1-2H3,(H,7,10)
• InChIKey: AWUINPKCHSKCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-isopropylimidazolidine-2,4-dione
• Synonyms: 3-(propan-2-yl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD12193081
• PubChem SID: 164322100
• PubChem CID: 568085

CALCULATED PROPERTIES

• Acid pKa: 12.376657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45316148
• LogD (pH = 7.4): -0.45316595
• Log P: -0.45316142
• Molar Refractivity: 35.1102 cm^3
• Polarizability: 13.547892 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -0.227

Product Information

• Purity: 95%