1-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione

• ChemBase ID: 267280
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1(C(=O)NC(=O)C1=O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C11H10N2O4/c1-17-8-4-2-3-7(5-8)6-13-10(15)9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
• InChIKey: DJWLYVPRBMBDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione
• Synonyms: 1-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD12862911
• PubChem SID: 164323190
• PubChem CID: 10561646

CALCULATED PROPERTIES

• Acid pKa: 7.325918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5804381
• LogD (pH = 7.4): 0.25298646
• Log P: 0.5868005
• Molar Refractivity: 57.3981 cm^3
• Polarizability: 22.07172 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%