(1S,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

• ChemBase ID: 274552
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: O1[C@@H]2[C@H](C#N)C[C@H]1CC2
• Canonical SMILES: N#C[C@@H]1C[C@@H]2O[C@H]1CC2
• InChI: InChI=1S/C7H9NO/c8-4-5-3-6-1-2-7(5)9-6/h5-7H,1-3H2/t5-,6+,7-/m0/s1
• InChIKey: SOCKWJNQKNADLU-XVMARJQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
• IUPAC Traditional name: (1S,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
• Synonyms: (1S,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

Database IDs

• MDL Number: MFCD18838875
• PubChem SID: 164330462
• PubChem CID: 54593241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49227935
• LogD (pH = 7.4): 0.49227935
• Log P: 0.49227935
• Molar Refractivity: 32.5001 cm^3
• Polarizability: 12.714318 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.182

Product Information

• Purity: 95%