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

• ChemBase ID: 267630
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1C(=O)NC(C1=O)(CCc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H14N2O4/c1-13(11(16)14-12(17)15-13)5-4-8-2-3-9-10(6-8)19-7-18-9/h2-3,6H,4-5,7H2,1H3,(H2,14,15,16,17)
• InChIKey: QMLBSYGGFAJKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042563
• PubChem SID: 164323540
• PubChem CID: 16770287

CALCULATED PROPERTIES

• Acid pKa: 10.164266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2754289
• LogD (pH = 7.4): 1.2746999
• Log P: 1.2754382
• Molar Refractivity: 65.2402 cm^3
• Polarizability: 25.604107 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%