5-(2H-1,3-benzodioxol-5-yl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 233170
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1C(=O)C(NC1=O)(c1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10N2O4/c1-11(9(14)12-10(15)13-11)6-2-3-7-8(4-6)17-5-16-7/h2-4H,5H2,1H3,(H2,12,13,14,15)
• InChIKey: PTBOGUDVMYIZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(1,3-benzodioxol-5-yl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD00441460
• PubChem SID: 164289080
• PubChem CID: 2829817

CALCULATED PROPERTIES

• Acid pKa: 9.743327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54218376
• LogD (pH = 7.4): 0.54026526
• Log P: 0.5422083
• Molar Refractivity: 55.8842 cm^3
• Polarizability: 21.950756 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.611

Product Information

• Purity: 95%