3-oxo-3-(oxolan-3-yl)propanenitrile

• ChemBase ID: 283071
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: N#CCC(=O)C1COCC1
• Canonical SMILES: N#CCC(=O)C1COCC1
• InChI: InChI=1S/C7H9NO2/c8-3-1-7(9)6-2-4-10-5-6/h6H,1-2,4-5H2
• InChIKey: FUXCNUVQVSLRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(oxolan-3-yl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(oxolan-3-yl)propanenitrile
• Synonyms: 3-oxo-3-(oxolan-3-yl)propanenitrile

Database IDs

• MDL Number: MFCD14610497
• PubChem SID: 180668602
• PubChem CID: 54595601

CALCULATED PROPERTIES

• Acid pKa: 7.456439
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18403152
• LogD (pH = 7.4): -0.08455882
• Log P: 0.1888017
• Molar Refractivity: 35.5139 cm^3
• Polarizability: 13.552193 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.801

Product Information

• Purity: 95%