4-ethylcyclohex-1-ene-1-carbonitrile

• ChemBase ID: 257978
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: N#CC1=CCC(CC1)CC
• Canonical SMILES: CCC1CCC(=CC1)C#N
• InChI: InChI=1S/C9H13N/c1-2-8-3-5-9(7-10)6-4-8/h5,8H,2-4,6H2,1H3
• InChIKey: QINNUVWYMDPAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylcyclohex-1-ene-1-carbonitrile
• IUPAC Traditional name: 4-ethylcyclohex-1-ene-1-carbonitrile
• Synonyms: 4-ethylcyclohex-1-ene-1-carbonitrile

Database IDs

• MDL Number: MFCD16817389
• PubChem SID: 164313888
• PubChem CID: 50987857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6967475
• LogD (pH = 7.4): 2.6967475
• Log P: 2.6967475
• Molar Refractivity: 42.8507 cm^3
• Polarizability: 16.189062 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.841

Product Information

• Purity: 95%