8-chloro-5-nitroquinoline

• ChemBase ID: 118130
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: [N+](=O)(c1c2c(nccc2)c(cc1)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1cccn2)Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-7-3-4-8(12(13)14)6-2-1-5-11-9(6)7/h1-5H
• InChIKey: XSJNIKQCTPVESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-5-nitroquinoline
• IUPAC Traditional name: 8-chloro-5-nitroquinoline
• Synonyms: 8-Chloro-5-nitroquinoline

Database IDs

• CAS Number: 22539-55-5
• MDL Number: MFCD00466079
• PubChem SID: 162089780
• PubChem CID: 252444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.674927
• LogD (pH = 7.4): 2.6749294
• Log P: 2.6749294
• Molar Refractivity: 52.1088 cm^3
• Polarizability: 20.711937 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.631
• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%; 95+%