1-(2H-1,3-benzodioxol-5-yl)imidazolidine-2,4,5-trione

• ChemBase ID: 251526
• Molecular Formular: C10H6N2O5
• Molecular Mass: 234.16504
• Monoisotopic Mass: 234.0276713
• SMILES: N1(C(=O)NC(=O)C1=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H6N2O5/c13-8-9(14)12(10(15)11-8)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4H2,(H,11,13,15)
• InChIKey: SQBBGMCJXAASII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08729193
• PubChem SID: 164307436
• PubChem CID: 16226888

CALCULATED PROPERTIES

• Acid pKa: 6.757787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27811489
• LogD (pH = 7.4): -0.40898967
• Log P: 0.30119058
• Molar Refractivity: 51.8668 cm^3
• Polarizability: 20.281387 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.72

Product Information

• Purity: 95%