(3E)-3-[(3-hydroxyphenyl)methylidene]pyrrolidine-2,5-dione

• ChemBase ID: 225472
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: N1C(=O)/C(=C/c2cc(O)ccc2)/CC1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/c2cccc(c2)O)/C1
• InChI: InChI=1S/C11H9NO3/c13-9-3-1-2-7(5-9)4-8-6-10(14)12-11(8)15/h1-5,13H,6H2,(H,12,14,15)/b8-4+
• InChIKey: LEBZQJIZVPIOOP-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(3-hydroxyphenyl)methylidene]pyrrolidine-2,5-dione
• IUPAC Traditional name: (3E)-3-[(3-hydroxyphenyl)methylidene]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164281382
• PubChem CID: 44627107

CALCULATED PROPERTIES

• Acid pKa: 9.266874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.757336
• LogD (pH = 7.4): 0.7515768
• Log P: 0.75740975
• Molar Refractivity: 54.4087 cm^3
• Polarizability: 20.541874 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds