2,6,6-trimethylcyclohex-1-ene-1-carbonitrile

• ChemBase ID: 179218
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: C1(CCCC(=C1C#N)C)(C)C
• Canonical SMILES: N#CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C10H15N/c1-8-5-4-6-10(2,3)9(8)7-11/h4-6H2,1-3H3
• InChIKey: PVFPBCXFGAYTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethylcyclohex-1-ene-1-carbonitrile
• IUPAC Traditional name: 2,6,6-trimethylcyclohex-1-ene-1-carbonitrile
• Synonyms: 2,6,6-Trimethyl-1-cyclohexene-1-carbonitrile; 2,6,6-Trimethylcyclohex-2-ene-1-ylcarbonitrile

Database IDs

• CAS Number: 57524-14-8
• PubChem SID: 164235128
• PubChem CID: 11768733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7955873
• LogD (pH = 7.4): 2.7955873
• Log P: 2.7955873
• Molar Refractivity: 47.0068 cm^3
• Polarizability: 18.034925 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane,
• Apperance: Light Yellowish Oil