N-(2-cyanophenyl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide

• ChemBase ID: 271478
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: N1(C(=O)CCC1=O)CC(=O)Nc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1NC(=O)CN1C(=O)CCC1=O
• InChI: InChI=1S/C13H11N3O3/c14-7-9-3-1-2-4-10(9)15-11(17)8-16-12(18)5-6-13(16)19/h1-4H,5-6,8H2,(H,15,17)
• InChIKey: XVFNNRKURYLEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyanophenyl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-(2-cyanophenyl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
• Synonyms: N-(2-cyanophenyl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide

Database IDs

• MDL Number: MFCD04710368
• PubChem SID: 164327388
• PubChem CID: 28403294

CALCULATED PROPERTIES

• Acid pKa: 12.015626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0014142273
• LogD (pH = 7.4): -0.0014241361
• Log P: -0.001414101
• Molar Refractivity: 67.2616 cm^3
• Polarizability: 25.02393 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.057

Product Information

• Purity: 95%