5,6,7,8-tetrahydronaphthalene-1-carbonitrile

• ChemBase ID: 797814
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: C1Cc2c(CC1)cccc2C#N
• Canonical SMILES: N#Cc1cccc2c1CCCC2
• InChI: InChI=1S/C11H11N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h3,5-6H,1-2,4,7H2
• InChIKey: PYPOBLLWIOJZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydronaphthalene-1-carbonitrile
• IUPAC Traditional name: 5,6,7,8-tetrahydronaphthalene-1-carbonitrile
• Synonyms: 5,6,7,8-Tetrahydro-naphthalene-1-carbonitrile

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2815962
• LogD (pH = 7.4): 3.2815962
• Log P: 3.2815962
• Molar Refractivity: 49.2618 cm^3
• Polarizability: 18.661562 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%