1-chloro-5-nitroisoquinoline

• ChemBase ID: 67709
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: c1(nccc2c(cccc12)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cccc2c1ccnc2Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-9-7-2-1-3-8(12(13)14)6(7)4-5-11-9/h1-5H
• InChIKey: ABMIIJPKPFSMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-nitroisoquinoline
• IUPAC Traditional name: 1-chloro-5-nitroisoquinoline
• Synonyms: 1-Chloro-5-nitroisoquinoline

Database IDs

• CAS Number: 58142-97-5
• MDL Number: MFCD11848605
• PubChem SID: 162033444
• PubChem CID: 459774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5092554
• LogD (pH = 7.4): 2.5092561
• Log P: 2.5092561
• Molar Refractivity: 52.5379 cm^3
• Polarizability: 20.750568 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%