3-[(3-methoxyphenyl)amino]pyrrolidine-2,5-dione

• ChemBase ID: 267025
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1C(=O)C(CC1=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC1CC(=O)NC1=O
• InChI: InChI=1S/C11H12N2O3/c1-16-8-4-2-3-7(5-8)12-9-6-10(14)13-11(9)15/h2-5,9,12H,6H2,1H3,(H,13,14,15)
• InChIKey: DHYQKQNALHEFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxyphenyl)amino]pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(3-methoxyphenyl)amino]pyrrolidine-2,5-dione
• Synonyms: 3-[(3-methoxyphenyl)amino]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD12099363
• PubChem SID: 164322935
• PubChem CID: 43637721

CALCULATED PROPERTIES

• Acid pKa: 9.692305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09821536
• LogD (pH = 7.4): 0.09611436
• Log P: 0.09829973
• Molar Refractivity: 58.0733 cm^3
• Polarizability: 21.947357 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.025

Product Information

• Purity: 95%