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

• ChemBase ID: 811233
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)CCc2c(C1)cc(cc2)[N+](=O)[O-]
• Canonical SMILES: O=C1CCc2c(C1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO3/c12-10-4-2-7-1-3-9(11(13)14)5-8(7)6-10/h1,3,5H,2,4,6H2
• InChIKey: BIZFHQDZRNKNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 7-nitro-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 7-NITRO-2-TETRALONE

Database IDs

• CAS Number: 122520-12-1

CALCULATED PROPERTIES

• Acid pKa: 13.461231
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1862664
• LogD (pH = 7.4): 2.1862662
• Log P: 2.1862664
• Molar Refractivity: 50.5021 cm^3
• Polarizability: 18.923378 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%