2,5-dioxopyrrolidin-1-yl 2-cyanoacetate

• ChemBase ID: 797291
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: O(C(=O)CC#N)N1C(=O)CCC1=O
• Canonical SMILES: N#CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C7H6N2O4/c8-4-3-7(12)13-9-5(10)1-2-6(9)11/h1-3H2
• InChIKey: OZLIBRFWDOSHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-cyanoacetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-cyanoacetate
• Synonyms: 2,5-Dioxopyrrolidin-1-yl 2-cyanoacetate

Database IDs

• CAS Number: 56657-76-2

CALCULATED PROPERTIES

• Acid pKa: 9.231578
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.90366346
• LogD (pH = 7.4): -0.9099262
• Log P: -0.903583
• Molar Refractivity: 38.5209 cm^3
• Polarizability: 15.059206 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%