2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile

• ChemBase ID: 179217
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: C1(CC=CC(=C1C#N)C)(C)C
• Canonical SMILES: N#CC1=C(C)C=CCC1(C)C
• InChI: InChI=1S/C10H13N/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5H,6H2,1-3H3
• InChIKey: MDBKXUUTSLSJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile
• IUPAC Traditional name: 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile
• Synonyms: 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbonitrile; 2,6,6-Trimethylcyclohexa-1,3-dien-1-ylcarbonitrile

Database IDs

• CAS Number: 72152-84-2
• PubChem SID: 164235127
• PubChem CID: 3085728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4336655
• LogD (pH = 7.4): 2.4336655
• Log P: 2.4336655
• Molar Refractivity: 48.1234 cm^3
• Polarizability: 17.800072 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