oxolane-3-carbonitrile

• ChemBase ID: 261351
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: N#CC1COCC1
• Canonical SMILES: N#CC1COCC1
• InChI: InChI=1S/C5H7NO/c6-3-5-1-2-7-4-5/h5H,1-2,4H2
• InChIKey: OANDNNNKGULGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolane-3-carbonitrile
• IUPAC Traditional name: oxolane-3-carbonitrile
• Synonyms: oxolane-3-carbonitrile; tetrahydro-3-furancarbonitrile

Database IDs

• CAS Number: 14631-44-8
• MDL Number: MFCD08669507
• PubChem SID: 164317261
• PubChem CID: 10219385

CALCULATED PROPERTIES

• Molar Refractivity: 25.6187 cm^3
• Polarizability: 9.766756 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.03305226
• LogD (pH = 7.4): -0.03305226
• Log P: -0.03305226

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.496

Product Information

• Purity: 95%