7-nitroisoquinolin-1-ol

• ChemBase ID: 814386
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1(cc2c(cc1)ccnc2O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(O)ncc2
• InChI: InChI=1S/C9H6N2O3/c12-9-8-5-7(11(13)14)2-1-6(8)3-4-10-9/h1-5H,(H,10,12)
• InChIKey: YJZDQXBQGAXXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitroisoquinolin-1-ol
• IUPAC Traditional name: 7-nitroisoquinolin-1-ol
• Synonyms: 7-nitroisoquinolin-1-ol

Database IDs

• CAS Number: 20141-83-7

CALCULATED PROPERTIES

• Acid pKa: 9.954901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9757943
• LogD (pH = 7.4): 1.9747322
• Log P: 1.9759265
• Molar Refractivity: 48.9662 cm^3
• Polarizability: 19.409298 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%