N-[(1E,2E)-2-(hydroxyimino)cyclohexylidene]hydroxylamine

• ChemBase ID: 295417
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: C1C/C(=N\O)/C(=N/O)/CC1
• Canonical SMILES: O/N=C/1\CCCC\C1=N/O
• InChI: InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2/b7-5+,8-6+
• InChIKey: CUNNCKOPAWXYDX-KQQUZDAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E,2E)-2-(hydroxyimino)cyclohexylidene]hydroxylamine
• IUPAC Traditional name: N-[(1E,2E)-2-(hydroxyimino)cyclohexylidene]hydroxylamine
• Synonyms: Nioxime; 1,2-Cyclohexanedione dioxime; 1,2-环己二酮 二肟

Database IDs

• CAS Number: 492-99-9
• EC Number: 207-769-3
• MDL Number: MFCD00001663
• Beilstein Number: 1909047
• Merck Index: 146560
• PubChem SID: 180680948
• PubChem CID: 10300

CALCULATED PROPERTIES

• Acid pKa: 10.5133915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3518006
• LogD (pH = 7.4): 1.3514719
• Log P: 1.3518049
• Molar Refractivity: 36.6358 cm^3
• Polarizability: 13.942535 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-188°C dec.

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%

REFERENCES

• Chelating ligand forming complexes with many transition metal ions: J. Inorg. Nucl. Chem., 36, 1601 (1974); J. Am. Chem. Soc., 97, 932 (1975).