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

• ChemBase ID: 289812
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: O=C1CCCc2c1cccc2[N+](=O)[O-]
• Canonical SMILES: O=C1CCCc2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO3/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14/h1,4-5H,2-3,6H2
• InChIKey: HXTWAFNCOABMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5-nitro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5-Nitro-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• CAS Number: 51114-73-9
• PubChem SID: 180675343
• PubChem CID: 10261946

CALCULATED PROPERTIES

• Acid pKa: 16.100796
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.221109
• LogD (pH = 7.4): 2.221109
• Log P: 2.221109
• Molar Refractivity: 50.6472 cm^3
• Polarizability: 18.906427 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%