3-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 274592
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1(C(=O)NCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C7H12N2O2/c1-5(2)4-9-6(10)3-8-7(9)11/h5H,3-4H2,1-2H3,(H,8,11)
• InChIKey: ZKTRWHGISIMJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-methylpropyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-methylpropyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD18838903
• PubChem SID: 164330502
• PubChem CID: 53275864

CALCULATED PROPERTIES

• Acid pKa: 12.522607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.017758733
• LogD (pH = 7.4): 0.017755536
• Log P: 0.017758774
• Molar Refractivity: 39.687 cm^3
• Polarizability: 15.37034 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.392

Product Information

• Purity: 95%