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

• ChemBase ID: 240390
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N1C(=O)C(NC1=O)(c1cc2c(cc1)CCC2)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C13H14N2O2/c1-13(11(16)14-12(17)15-13)10-6-5-8-3-2-4-9(8)7-10/h5-7H,2-4H2,1H3,(H2,14,15,16,17)
• InChIKey: ROSLVZUWIGWQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06359995
• PubChem SID: 164296300
• PubChem CID: 4868399

CALCULATED PROPERTIES

• Acid pKa: 9.831252
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9266404
• LogD (pH = 7.4): 1.9250728
• Log P: 1.9266604
• Molar Refractivity: 62.9985 cm^3
• Polarizability: 24.028885 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%