(5E)-5-(hydroxyimino)-1-(2H3)methyl-3,3-dimethyl(2,2-2H2)cyclohexane-1-carbonitrile

• ChemBase ID: 170367
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: C1(C/C(=N\O)/CC(C1)(C)C#N)(C)C
• Canonical SMILES: O/N=C\1/CC(C)(C#N)CC(C1)(C)C
• InChI: InChI=1S/C10H16N2O/c1-9(2)4-8(12-13)5-10(3,6-9)7-11/h13H,4-6H2,1-3H3/b12-8+
• InChIKey: HKGGDIPODJYTOY-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-(hydroxyimino)-1-(^2H₃)methyl-3,3-dimethyl(2,2-^2H₂)cyclohexane-1-carbonitrile
• IUPAC Traditional name: (5E)-5-(hydroxyimino)-1-(^2H₃)methyl-3,3-dimethyl(2,2-^2H₂)cyclohexane-1-carbonitrile
• Synonyms: 5-(Hydroxyimino)-3,3-dimethyl-1-methyl-d3-cyclohexanecarbonitrile-d2; 5-(Hydroxyimino)-1,3,3-trimethyl-cyclohexanecarbonitrile-d5

Database IDs

• PubChem SID: 164226277
• PubChem CID: 71748940

CALCULATED PROPERTIES

• Acid pKa: 10.875267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9214411
• LogD (pH = 7.4): 1.9213032
• Log P: 1.921448
• Molar Refractivity: 50.813 cm^3
• Polarizability: 19.68333 Å^3
• Polar Surface Area: 56.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H918952

Intermediate in the preparation of labeled Isophorone Diamine (I821937).