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

• ChemBase ID: 802769
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1cc2c(c(c1)[N+](=O)[O-])CCNC2=O
• Canonical SMILES: O=C1NCCc2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c12-9-7-2-1-3-8(11(13)14)6(7)4-5-10-9/h1-3H,4-5H2,(H,10,12)
• InChIKey: MRDYSQWSGPVVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-nitro-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5-NITRO-3,4-DIHYDROISOQUINOLIN-1(2H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.413773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0274348
• LogD (pH = 7.4): 1.0274345
• Log P: 1.0274348
• Molar Refractivity: 49.6632 cm^3
• Polarizability: 18.052208 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%