2-(6-oxopiperidin-2-yl)acetonitrile

• ChemBase ID: 276357
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: N1C(=O)CCCC1CC#N
• Canonical SMILES: C(C#N)C1CCCC(=O)N1
• InChI: InChI=1S/C7H10N2O/c8-5-4-6-2-1-3-7(10)9-6/h6H,1-4H2,(H,9,10)
• InChIKey: XYFZOMLUMGGUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-oxopiperidin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-oxopiperidin-2-yl)acetonitrile
• Synonyms: 2-(6-oxopiperidin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD19382157
• PubChem SID: 164332267
• PubChem CID: 54594152

CALCULATED PROPERTIES

• Acid pKa: 12.088812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30232903
• LogD (pH = 7.4): -0.30233654
• Log P: -0.30232865
• Molar Refractivity: 36.2924 cm^3
• Polarizability: 13.973085 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.631

Product Information

• Purity: 95%