4-chloro-6-fluoro-3-nitroquinoline

• ChemBase ID: 248370
• Molecular Formular: C9H4ClFN2O2
• Molecular Mass: 226.5916632
• Monoisotopic Mass: 225.99453328
• SMILES: c1([N+](=O)[O-])c(c2c(nc1)ccc(c2)F)Cl
• Canonical SMILES: Fc1ccc2c(c1)c(Cl)c(cn2)[N+](=O)[O-]
• InChI: InChI=1S/C9H4ClFN2O2/c10-9-6-3-5(11)1-2-7(6)12-4-8(9)13(14)15/h1-4H
• InChIKey: JTKXABQYVUAKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-3-nitroquinoline
• IUPAC Traditional name: 4-chloro-6-fluoro-3-nitroquinoline
• Synonyms: 4-chloro-6-fluoro-3-nitroquinoline

Database IDs

• MDL Number: MFCD10687171
• PubChem SID: 164304280
• PubChem CID: 10823151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.817631
• LogD (pH = 7.4): 2.8176312
• Log P: 2.8176312
• Molar Refractivity: 52.3252 cm^3
• Polarizability: 20.468723 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.695

Product Information

• Purity: null%