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

• ChemBase ID: 275653
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: [N+](=O)(c1cc2C(=O)NCCc2cc1)[O-]
• Canonical SMILES: O=C1NCCc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c12-9-8-5-7(11(13)14)2-1-6(8)3-4-10-9/h1-2,5H,3-4H2,(H,10,12)
• InChIKey: QJSWPNBVJSANQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 7-nitro-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 7-nitro-1,2,3,4-tetrahydroisoquinolin-1-one; 7-NITRO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 22245-96-1
• MDL Number: MFCD08437646
• PubChem SID: 164331563
• PubChem CID: 13152842

CALCULATED PROPERTIES

• Acid pKa: 13.4089775
• 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: 18.051975 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.171

Product Information

• Purity: 95%; 98%