1-(3-acetylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230614
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: N1(C(=O)C=CC1=O)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=C1C=CC(=O)N1c1cccc(c1)C(=O)C
• InChI: InChI=1S/C12H9NO3/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(13)16/h2-7H,1H3
• InChIKey: VXQUIPHDYFBTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3-acetylphenyl)pyrrole-2,5-dione
• Synonyms: 1-(3-Acetyl-phenyl)-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00609989
• PubChem SID: 164286524
• PubChem CID: 846249

CALCULATED PROPERTIES

• Acid pKa: 15.940113
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8033783
• LogD (pH = 7.4): 0.8033791
• Log P: 0.8033791
• Molar Refractivity: 58.4285 cm^3
• Polarizability: 21.74068 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%