1-[(phenylamino)methyl]pyrrolidine-2,5-dione

• ChemBase ID: 71493
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1ccc(cc1)NCN1C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1CNc1ccccc1
• InChI: InChI=1S/C11H12N2O2/c14-10-6-7-11(15)13(10)8-12-9-4-2-1-3-5-9/h1-5,12H,6-8H2
• InChIKey: YNCVRSBSNLNDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(phenylamino)methyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[(phenylamino)methyl]pyrrolidine-2,5-dione
• Synonyms: 1-(Anilinomethyl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 162103616
• PubChem CID: 791256

CALCULATED PROPERTIES

• Acid pKa: 17.543161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61356586
• LogD (pH = 7.4): 0.61478883
• Log P: 0.61480445
• Molar Refractivity: 56.2704 cm^3
• Polarizability: 21.24018 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT