6-nitroisoquinoline

• ChemBase ID: 286986
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: [O-][N+](=O)c1cc2c(cc1)cncc2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ccnc2
• InChI: InChI=1S/C9H6N2O2/c12-11(13)9-2-1-8-6-10-4-3-7(8)5-9/h1-6H
• InChIKey: TWQCVIUEUQDOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroisoquinoline
• IUPAC Traditional name: 6-nitroisoquinoline
• Synonyms: 6-Nitroisoquinoline

Database IDs

• CAS Number: 70538-57-7
• PubChem SID: 180672517
• PubChem CID: 11309808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6846385
• LogD (pH = 7.4): 1.6850294
• Log P: 1.6850344
• Molar Refractivity: 46.6718 cm^3
• Polarizability: 18.793552 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%