(3Z)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 297737
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: CC1(C2CCC1(C(=O)/C/2=N\O)C)C
• Canonical SMILES: O/N=C/1\C(=O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C10H15NO2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11-13/h6,13H,4-5H2,1-3H3/b11-7-
• InChIKey: YRNPDSREMSMKIY-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (3Z)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: (1R,E)-(+)-Camphorquinone 3-oxime; (1R,E)-(+)-樟脑 3-肟

Database IDs

• CAS Number: 31571-14-9
• MDL Number: MFCD00074848
• Beilstein Number: 3200377
• PubChem SID: 180683268
• PubChem CID: 6399482

CALCULATED PROPERTIES

• Acid pKa: 10.026196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6630707
• LogD (pH = 7.4): 2.662062
• Log P: 2.6630836
• Molar Refractivity: 49.0846 cm^3
• Polarizability: 19.195208 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 99%