8-nitro-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 800492
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1c(c2c(cc1)cc[nH]c2=O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(=O)[nH]cc2
• InChI: InChI=1S/C9H6N2O3/c12-9-8-6(4-5-10-9)2-1-3-7(8)11(13)14/h1-5H,(H,10,12)
• InChIKey: DKSDBIADEHKAKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 8-nitro-2H-isoquinolin-1-one
• Synonyms: 8-NITROISOQUINOLIN-1(2H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.062455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2642138
• LogD (pH = 7.4): 1.2642056
• Log P: 1.2642139
• Molar Refractivity: 49.7563 cm^3
• Polarizability: 17.87521 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%