2-cyano-N-(2-oxopiperidin-1-yl)acetamide

• ChemBase ID: 268327
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: N1(C(=O)CCCC1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)NN1CCCCC1=O
• InChI: InChI=1S/C8H11N3O2/c9-5-4-7(12)10-11-6-2-1-3-8(11)13/h1-4,6H2,(H,10,12)
• InChIKey: PNCIHAYHTCVTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2-oxopiperidin-1-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-oxopiperidin-1-yl)acetamide
• Synonyms: 2-cyano-N-(2-oxopiperidin-1-yl)acetamide

Database IDs

• MDL Number: MFCD16622084
• PubChem SID: 164324237
• PubChem CID: 47003278

CALCULATED PROPERTIES

• Acid pKa: 4.5951304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4479306
• LogD (pH = 7.4): -1.7126782
• Log P: -0.7743127
• Molar Refractivity: 45.0482 cm^3
• Polarizability: 17.096064 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -1.266

Product Information

• Purity: 95%