1-(pyridin-3-yl)pyrrolidine-2,5-dione

• ChemBase ID: 255763
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: N1(C(=O)CCC1=O)c1cnccc1
• Canonical SMILES: O=C1CCC(=O)N1c1cccnc1
• InChI: InChI=1S/C9H8N2O2/c12-8-3-4-9(13)11(8)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2
• InChIKey: RYONIULDAJSXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(pyridin-3-yl)pyrrolidine-2,5-dione
• Synonyms: 1-pyridin-3-ylpyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD00113976
• PubChem SID: 164311673
• PubChem CID: 2737832

CALCULATED PROPERTIES

• Acid pKa: 17.137108
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34312847
• LogD (pH = 7.4): -0.32968426
• Log P: -0.32950947
• Molar Refractivity: 44.7988 cm^3
• Polarizability: 17.366188 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.634

Product Information

• Purity: 95%