5-nitro-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 815983
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1cc2c(c(c1)[N+](=O)[O-])cc[nH]c2=O
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cc[nH]c2=O
• InChI: InChI=1S/C9H6N2O3/c12-9-7-2-1-3-8(11(13)14)6(7)4-5-10-9/h1-5H,(H,10,12)
• InChIKey: GMDPUTAUKHHDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5-nitro-2H-isoquinolin-1-one
• Synonyms: 5-NITRO-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 82827-08-5

CALCULATED PROPERTIES

• Acid pKa: 12.522977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2642139
• LogD (pH = 7.4): 1.264211
• Log P: 1.2642139
• Molar Refractivity: 49.7563 cm^3
• Polarizability: 17.874231 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%