(1E)-1-(hydroxyimino)-1,2-dihydronaphthalen-2-one

• ChemBase ID: 122606
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: C\1(=N/O)/c2c(C=CC1=O)cccc2
• Canonical SMILES: O/N=C\1/C(=O)C=Cc2c1cccc2
• InChI: InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,13H/b11-10+
• InChIKey: CAQHPYSDQFDJAL-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-(hydroxyimino)-1,2-dihydronaphthalen-2-one
• IUPAC Traditional name: (1E)-1-(hydroxyimino)naphthalen-2-one
• Synonyms: (E)-1-(hydroxyimino)naphthalen-2(1H)-one

Database IDs

• PubChem SID: 162216959
• PubChem CID: 8580

CALCULATED PROPERTIES

• Acid pKa: 7.521266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2116804
• LogD (pH = 7.4): 1.9725416
• Log P: 2.2157788
• Molar Refractivity: 49.9867 cm^3
• Polarizability: 18.268204 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true