2,6-bis(hydroxyimino)cyclohexan-1-one

• ChemBase ID: 111743
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: O/N=C\1/CCC/C(=N\O)/C1=O
• Canonical SMILES: O/N=C/1\CCC/C(=N/O)/C1=O
• InChI: InChI=1S/C6H8N2O3/c9-6-4(7-10)2-1-3-5(6)8-11/h10-11H,1-3H2
• InChIKey: MLAWCOBYMMKWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(hydroxyimino)cyclohexan-1-one
• IUPAC Traditional name: 2,6-bis(hydroxyimino)cyclohexan-1-one
• Synonyms: 1,2,3-CYCLOHEXANE TRIONE-1,3-DIOXIME

Database IDs

• CAS Number: 10528-54-8
• EC Number: 234-088-9
• PubChem SID: 162097269
• PubChem CID: 6399496

CALCULATED PROPERTIES

• Acid pKa: 9.240715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1963773
• LogD (pH = 7.4): 1.1902587
• Log P: 1.1964558
• Molar Refractivity: 37.3808 cm^3
• Polarizability: 14.094244 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GV7680000

DETAILS

MP Biomedicals - 05220688

MP Biomedicals Rare Chemical collection