5-methyl-5-(propan-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 259002
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1C(=O)C(NC1=O)(C(C)C)C
• Canonical SMILES: CC(C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C7H12N2O2/c1-4(2)7(3)5(10)8-6(11)9-7/h4H,1-3H3,(H2,8,9,10,11)
• InChIKey: BAKQVZVFJQFLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(propan-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-isopropyl-5-methylimidazolidine-2,4-dione
• Synonyms: 5-methyl-5-(propan-2-yl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD00033554
• PubChem SID: 164314912
• PubChem CID: 138509

CALCULATED PROPERTIES

• Acid pKa: 10.19077
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.43879613
• LogD (pH = 7.4): 0.43811038
• Log P: 0.4388049
• Molar Refractivity: 39.2489 cm^3
• Polarizability: 15.37034 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.275

Product Information

• Purity: 95%