2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile

• ChemBase ID: 265694
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: N1(C(=O)CCC1=O)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1C(=O)CCC1=O
• InChI: InChI=1S/C12H10N2O2/c13-7-9-3-1-2-4-10(9)8-14-11(15)5-6-12(14)16/h1-4H,5-6,8H2
• InChIKey: LUVQESCNOYMEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile
• Synonyms: 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09927769
• PubChem SID: 164321604
• PubChem CID: 24689654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8107738
• LogD (pH = 7.4): 0.8107738
• Log P: 0.8107738
• Molar Refractivity: 57.5123 cm^3
• Polarizability: 21.92905 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%