7-nitro-3,4-dihydroisoquinoline

• ChemBase ID: 813490
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(cc2c(cc1)CCN=C2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C=NCC2
• InChI: InChI=1S/C9H8N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5-6H,3-4H2
• InChIKey: GVHORNVRKMSZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3,4-dihydroisoquinoline
• IUPAC Traditional name: 7-nitro-3,4-dihydroisoquinoline
• Synonyms: 7-NITRO-3,4-DIHYDROISOQUINOLINE

Database IDs

• CAS Number: 62541-59-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4299805
• LogD (pH = 7.4): 1.8913395
• Log P: 1.9019585
• Molar Refractivity: 49.2259 cm^3
• Polarizability: 17.64026 Å^3
• Polar Surface Area: 55.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%