3,4-dihydro-2H-pyran-5-carbonitrile

• ChemBase ID: 271145
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: N#CC1=COCCC1
• Canonical SMILES: C1CCOC=C1C#N
• InChI: InChI=1S/C6H7NO/c7-4-6-2-1-3-8-5-6/h5H,1-3H2
• InChIKey: SKGRPVMXEZMTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-pyran-5-carbonitrile
• IUPAC Traditional name: 5,6-dihydro-4H-pyran-3-carbonitrile
• Synonyms: 3,4-dihydro-2H-pyran-5-carbonitrile

Database IDs

• MDL Number: MFCD17977086
• PubChem SID: 164327055
• PubChem CID: 11788272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.646564
• LogD (pH = 7.4): 0.646564
• Log P: 0.646564
• Molar Refractivity: 30.2261 cm^3
• Polarizability: 11.352338 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.365

Product Information

• Purity: 95%