4-oxoadamantane-2-carbonitrile

• ChemBase ID: 83547
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N#CC1C2C(=O)C3CC(C2)CC1C3
• Canonical SMILES: N#CC1C2CC3CC1C(=O)C(C2)C3
• InChI: InChI=1S/C11H13NO/c12-5-10-7-1-6-2-8(4-7)11(13)9(10)3-6/h6-10H,1-4H2
• InChIKey: CIDMJAUKOQQHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxoadamantane-2-carbonitrile
• IUPAC Traditional name: 4-oxoadamantane-2-carbonitrile
• Synonyms: 4-Oxoadamantane-2-carbonitrile

Database IDs

• MDL Number: MFCD00167872
• PubChem SID: 162070664
• PubChem CID: 556184

CALCULATED PROPERTIES

• Acid pKa: 18.674538
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5014466
• LogD (pH = 7.4): 1.5014466
• Log P: 1.5014466
• Molar Refractivity: 48.1084 cm^3
• Polarizability: 18.72309 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true