4-oxoadamantane-1-carboxamide

• ChemBase ID: 58418
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C1C2CC3(CC1C(=O)C(C2)C3)C(=O)N
• Canonical SMILES: O=C1C2CC3CC1CC(C2)(C3)C(=O)N
• InChI: InChI=1S/C11H15NO2/c12-10(14)11-3-6-1-7(4-11)9(13)8(2-6)5-11/h6-8H,1-5H2,(H2,12,14)
• InChIKey: WBKQGUVLWVPHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxoadamantane-1-carboxamide
• IUPAC Traditional name: 4-oxoadamantane-1-carboxamide
• Synonyms: 4-Oxoadamantane-1-carboxamide

Database IDs

• CAS Number: 155396-16-0
• MDL Number: MFCD01825847
• PubChem SID: 162063181
• PubChem CID: 2843432

CALCULATED PROPERTIES

• Acid pKa: 16.173525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90555
• LogD (pH = 7.4): 0.9055503
• Log P: 0.9055503
• Molar Refractivity: 50.9037 cm^3
• Polarizability: 20.10625 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false