2,2-dimethyloxane-4-carbonitrile

• ChemBase ID: 308697
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N#CC1CC(OCC1)(C)C
• Canonical SMILES: N#CC1CCOC(C1)(C)C
• InChI: InChI=1S/C8H13NO/c1-8(2)5-7(6-9)3-4-10-8/h7H,3-5H2,1-2H3
• InChIKey: AEXZSVDYGIOBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyloxane-4-carbonitrile
• IUPAC Traditional name: 2,2-dimethyloxane-4-carbonitrile
• Synonyms: 2,2-dimethyltetrahydro-2H-pyran-4-carbonitrile

Database IDs

• CAS Number: 60549-63-5
• MDL Number: MFCD11054007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95276064
• LogD (pH = 7.4): 0.95276064
• Log P: 0.95276064
• Molar Refractivity: 39.4307 cm^3
• Polarizability: 15.271429 Å^3
• Polar Surface Area: 33.02 Å^2