6-nitroisoquinolin-1-amine

• ChemBase ID: 799700
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1cc2c(cc1[N+](=O)[O-])ccnc2N
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ccnc2N
• InChI: InChI=1S/C9H7N3O2/c10-9-8-2-1-7(12(13)14)5-6(8)3-4-11-9/h1-5H,(H2,10,11)
• InChIKey: JTRXGAXNRZCOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroisoquinolin-1-amine
• IUPAC Traditional name: 6-nitroisoquinolin-1-amine
• Synonyms: 6-nitroisoquinolin-1-amine

Database IDs

• CAS Number: 681427-41-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4209585
• LogD (pH = 7.4): 1.4501795
• Log P: 1.4505659
• Molar Refractivity: 51.6857 cm^3
• Polarizability: 19.931192 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true