(4E)-4-(1-aminoethylidene)-1-methyl-5-phenylpyrrolidine-2,3-dione

• ChemBase ID: 193915
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C\1(=C(\N)/C)/C(=O)C(=O)N(C1c1ccccc1)C
• Canonical SMILES: C/C(=C/1\C(=O)C(=O)N(C1c1ccccc1)C)/N
• InChI: InChI=1S/C13H14N2O2/c1-8(14)10-11(9-6-4-3-5-7-9)15(2)13(17)12(10)16/h3-7,11H,14H2,1-2H3/b10-8+
• InChIKey: NFJVDNZGCRQMRP-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(1-aminoethylidene)-1-methyl-5-phenylpyrrolidine-2,3-dione
• IUPAC Traditional name: (4E)-4-(1-aminoethylidene)-1-methyl-5-phenylpyrrolidine-2,3-dione

Database IDs

• PubChem SID: 164249825
• PubChem CID: 6045663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7015401
• LogD (pH = 7.4): 0.72461677
• Log P: 0.7249191
• Molar Refractivity: 65.8606 cm^3
• Polarizability: 24.66291 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds