1-(4-aminophenyl)pyrrolidine-2,5-dione

• ChemBase ID: 253113
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N1(C(=O)CCC1=O)c1ccc(N)cc1
• Canonical SMILES: O=C1CCC(=O)N1c1ccc(cc1)N
• InChI: InChI=1S/C10H10N2O2/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h1-4H,5-6,11H2
• InChIKey: ZEPJTGNICKTBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(4-aminophenyl)pyrrolidine-2,5-dione
• Synonyms: 1-(4-aminophenyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD03425054
• PubChem SID: 164309023
• PubChem CID: 2756533

CALCULATED PROPERTIES

• Acid pKa: 17.188208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05678209
• LogD (pH = 7.4): 0.059206005
• Log P: 0.059237
• Molar Refractivity: 51.6561 cm^3
• Polarizability: 19.386396 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -1.264

Product Information

• Purity: 95%