3-(2,5-dioxopyrrolidin-1-yl)benzonitrile

• ChemBase ID: 255180
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: N1(c2cc(C#N)ccc2)C(=O)CCC1=O
• Canonical SMILES: N#Cc1cccc(c1)N1C(=O)CCC1=O
• InChI: InChI=1S/C11H8N2O2/c12-7-8-2-1-3-9(6-8)13-10(14)4-5-11(13)15/h1-3,6H,4-5H2
• InChIKey: VBTMDICSVDXPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxopyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: m-cyano-N-phenylsuccinimide
• Synonyms: 3-(2,5-dioxopyrrolidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD00176070
• PubChem SID: 164311090
• PubChem CID: 2732165

CALCULATED PROPERTIES

• Acid pKa: 17.170124
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7442591
• LogD (pH = 7.4): 0.7442591
• Log P: 0.7442591
• Molar Refractivity: 52.6773 cm^3
• Polarizability: 20.080227 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.046

Product Information

• Purity: 95%