oxane-3-carbonitrile

• ChemBase ID: 280936
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#CC1COCCC1
• Canonical SMILES: N#CC1CCCOC1
• InChI: InChI=1S/C6H9NO/c7-4-6-2-1-3-8-5-6/h6H,1-3,5H2
• InChIKey: LNJVMGVIXGCIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-3-carbonitrile
• IUPAC Traditional name: oxane-3-carbonitrile
• Synonyms: oxane-3-carbonitrile; Tetrahydro-2H-pyran-3-carbonitrile

Database IDs

• CAS Number: 89464-26-6
• MDL Number: MFCD08669503
• PubChem SID: 180666467
• PubChem CID: 56829049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4115164
• LogD (pH = 7.4): 0.4115164
• Log P: 0.4115164
• Molar Refractivity: 30.2197 cm^3
• Polarizability: 11.598407 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.067

Product Information

• Purity: 95%; 97%