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

• ChemBase ID: 187708
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: N1C(=O)C(NC1=O)C(C)C
• Canonical SMILES: CC(C1NC(=O)NC1=O)C
• InChI: InChI=1S/C6H10N2O2/c1-3(2)4-5(9)8-6(10)7-4/h3-4H,1-2H3,(H2,7,8,9,10)
• InChIKey: PBNUQCWZHRMSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-isopropylimidazolidine-2,4-dione
• Synonyms: 5-isopropylimidazolidine-2,4-dione; 5-(1-methylethyl)-2,4-imidazolidinedione

Database IDs

• CAS Number: 16935-34-5
• MDL Number: MFCD00022397
• PubChem SID: 164243618
• PubChem CID: 103033

CALCULATED PROPERTIES

• Acid pKa: 8.937007
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.0058820625
• LogD (pH = 7.4): -0.0062493705
• Log P: 0.006038996
• Molar Refractivity: 34.5356 cm^3
• Polarizability: 13.547892 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.244

Product Information

• Purity: 95%; 97%
• Description: Tautomers
• Classification: Rare Derivatives of Natural Compounds