5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 251128
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1C(=O)C(NC1=O)(c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C11H12N2O3/c1-11(9(14)12-10(15)13-11)7-4-3-5-8(6-7)16-2/h3-6H,1-2H3,(H2,12,13,14,15)
• InChIKey: NNVHPONDRXEYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD04625431
• PubChem SID: 164307038
• PubChem CID: 3939497

CALCULATED PROPERTIES

• Acid pKa: 9.80714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7612824
• LogD (pH = 7.4): 0.7596255
• Log P: 0.76130354
• Molar Refractivity: 56.5805 cm^3
• Polarizability: 21.93742 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%