1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

• ChemBase ID: 276772
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C12(OC(CC1C#N)(CC2)C)C
• Canonical SMILES: CC12CCC(O1)(CC2C#N)C
• InChI: InChI=1S/C9H13NO/c1-8-3-4-9(2,11-8)7(5-8)6-10/h7H,3-5H2,1-2H3
• InChIKey: HOBHWASTCNRNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
• IUPAC Traditional name: 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
• Synonyms: 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

Database IDs

• MDL Number: MFCD19382295
• PubChem SID: 164332682
• PubChem CID: 14705730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0534327
• LogD (pH = 7.4): 1.0534327
• Log P: 1.0534327
• Molar Refractivity: 41.7765 cm^3
• Polarizability: 16.386126 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%