6-oxo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

• ChemBase ID: 798107
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: C1Cc2c(CC1=O)ccc(c2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)CCC(=O)C2
• InChI: InChI=1S/C11H9NO/c12-7-8-1-2-10-6-11(13)4-3-9(10)5-8/h1-2,5H,3-4,6H2
• InChIKey: VFYXRPRIMUJTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
• IUPAC Traditional name: 6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile
• Synonyms: 6-oxo-5,6,7,8-tetrahydroNaphthalene-2-carbonitrile

Database IDs

• CAS Number: 136081-50-0

CALCULATED PROPERTIES

• Acid pKa: 15.0350895
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1023784
• LogD (pH = 7.4): 2.1023784
• Log P: 2.1023784
• Molar Refractivity: 49.9032 cm^3
• Polarizability: 18.860884 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%