1-(2-methylpropyl)imidazolidine-2,4,5-trione

• ChemBase ID: 251125
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: N1(C(=O)NC(=O)C1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(=O)C1=O)C
• InChI: InChI=1S/C7H10N2O3/c1-4(2)3-9-6(11)5(10)8-7(9)12/h4H,3H2,1-2H3,(H,8,10,12)
• InChIKey: IPVNATUOTSZSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(2-methylpropyl)imidazolidine-2,4,5-trione
• Synonyms: 1-(2-methylpropyl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD04623549
• PubChem SID: 164307035
• PubChem CID: 2398144

CALCULATED PROPERTIES

• Acid pKa: 7.33587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25808245
• LogD (pH = 7.4): -0.0642727
• Log P: 0.26430184
• Molar Refractivity: 40.0665 cm^3
• Polarizability: 15.521837 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 148°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%