4-chloro-2-methyl-6-nitroquinoline

• ChemBase ID: 113746
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: [N+](=O)(c1cc2c(nc(cc2Cl)C)cc1)[O-]
• Canonical SMILES: Cc1cc(Cl)c2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H7ClN2O2/c1-6-4-9(11)8-5-7(13(14)15)2-3-10(8)12-6/h2-5H,1H3
• InChIKey: JLGPAZQKQYSOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-nitroquinoline
• IUPAC Traditional name: 4-chloro-2-methyl-6-nitroquinoline
• Synonyms: 4-Chloro-2-methyl-6-nitroquinoline

Database IDs

• CAS Number: 1207-81-4
• MDL Number: MFCD00089381
• PubChem SID: 162100181
• PubChem CID: 5084949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8011105
• LogD (pH = 7.4): 2.806234
• Log P: 2.8062994
• Molar Refractivity: 56.7003 cm^3
• Polarizability: 22.452927 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.966

Product Information

• Purity: 95+%