1-[(hydroxyimino)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 107294
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: CC1(C)C2CCC1(/C=N/O)C(=O)C2
• Canonical SMILES: O/N=C/C12CCC(C2(C)C)CC1=O
• InChI: InChI=1S/C10H15NO2/c1-9(2)7-3-4-10(9,6-11-13)8(12)5-7/h6-7,13H,3-5H2,1-2H3
• InChIKey: OMMDNSUNUBLEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(hydroxyimino)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1-[(hydroxyimino)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: ISONITROSO-D-CAMPHOR

Database IDs

• PubChem SID: 162106095
• PubChem CID: 71300196

CALCULATED PROPERTIES

• Acid pKa: 8.9192705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.594814
• LogD (pH = 7.4): 1.5825794
• Log P: 1.5955417
• Molar Refractivity: 49.1055 cm^3
• Polarizability: 19.195208 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203258

MP Biomedicals Rare Chemical collection