1-chloro-6-nitroisoquinoline

• ChemBase ID: 292800
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: [O-][N+](=O)c1cc2c(cc1)c(Cl)ncc2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ccnc2Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-9-8-2-1-7(12(13)14)5-6(8)3-4-11-9/h1-5H
• InChIKey: HYPKTFUVDWSWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6-nitroisoquinoline
• IUPAC Traditional name: 1-chloro-6-nitroisoquinoline
• Synonyms: 1-Chloro-6-nitroisoquinoline

Database IDs

• CAS Number: 1367810-55-6
• PubChem SID: 180678331
• PubChem CID: 70700978

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5092561
• LogD (pH = 7.4): 2.5092561
• Log P: 2.5092561
• Molar Refractivity: 52.5379 cm^3
• Polarizability: 20.743635 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%