N-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]acetamide

• ChemBase ID: 121258
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: N1(c2cc(NC(=O)C)ccc2)C(=O)C=CC1=O
• Canonical SMILES: CC(=O)Nc1cccc(c1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C12H10N2O3/c1-8(15)13-9-3-2-4-10(7-9)14-11(16)5-6-12(14)17/h2-7H,1H3,(H,13,15)
• InChIKey: UYCLQMPQVKMMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(2,5-dioxopyrrol-1-yl)phenyl]acetamide
• Synonyms: N-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl)acetamide; N-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD02223124
• PubChem SID: 162215611
• PubChem CID: 776577

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.4834411
• LogD (pH = 7.4): 0.48344186
• Log P: 0.48344195
• Molar Refractivity: 62.8887 cm^3
• Polarizability: 22.901413 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.016923
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%