8-nitro-1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase ID: 814649
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1c(c2c(cc1)CCC(=O)C2)[N+](=O)[O-]
• Canonical SMILES: O=C1CCc2c(C1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO3/c12-8-5-4-7-2-1-3-10(11(13)14)9(7)6-8/h1-3H,4-6H2
• InChIKey: VVKOGCRGSOMTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 8-nitro-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 8-nitro-3,4-dihydronaphthalen-2(1H)-one

Database IDs

• CAS Number: 909095-48-3

CALCULATED PROPERTIES

• Acid pKa: 12.216838
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1862664
• LogD (pH = 7.4): 2.18626
• Log P: 2.1862664
• Molar Refractivity: 50.5021 cm^3
• Polarizability: 18.923668 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%