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

• ChemBase ID: 171843
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C1(CC(=O)CC(C1)(C)C#N)(C)C
• Canonical SMILES: N#CC1(C)CC(=O)CC(C1)(C)C
• InChI: InChI=1S/C10H15NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h4-6H2,1-3H3
• InChIKey: JJDFVIDVSCYKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-3,3-dimethyl-5-oxo(2,2-^2H₂)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(^2H₃)methyl-3,3-dimethyl-5-oxo(2,2-^2H₂)cyclohexane-1-carbonitrile
• Synonyms: 3-Cyano-3,5,5-trimethylcyclohexanone-d5; 3-Oxo-1,5,5-trimethylcyclohexanecarbonitrile-d5; NSC 171143-d5; Isophoronenitrile-d5

Database IDs

• PubChem SID: 164227753
• PubChem CID: 71749582

CALCULATED PROPERTIES

• Acid pKa: 18.520142
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9119681
• LogD (pH = 7.4): 1.9119681
• Log P: 1.9119681
• Molar Refractivity: 46.9913 cm^3
• Polarizability: 18.33316 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - I821947

Isophorone derivative. Used in the preparation of labeled Isophorone Diamine (I821937).