(3E)-3-[(benzylamino)methylidene]pyrrolidine-2,4-dione

• ChemBase ID: 192409
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C\1(=C\NCc2ccccc2)/C(=O)NCC1=O
• Canonical SMILES: O=C1NCC(=O)/C/1=C\NCc1ccccc1
• InChI: InChI=1S/C12H12N2O2/c15-11-8-14-12(16)10(11)7-13-6-9-4-2-1-3-5-9/h1-5,7,13H,6,8H2,(H,14,16)/b10-7+
• InChIKey: ZUQYMFDHRCSUKZ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(benzylamino)methylidene]pyrrolidine-2,4-dione
• IUPAC Traditional name: (3E)-3-[(benzylamino)methylidene]pyrrolidine-2,4-dione

Database IDs

• PubChem SID: 164248319
• PubChem CID: 748346

CALCULATED PROPERTIES

• Acid pKa: 11.756976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4973317
• LogD (pH = 7.4): 0.49732134
• Log P: 0.4973385
• Molar Refractivity: 60.099 cm^3
• Polarizability: 22.825241 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds