4-chloro-2-methyl-8-nitroquinoline

• ChemBase ID: 247390
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c12c([N+](=O)[O-])cccc1c(cc(n2)C)Cl
• Canonical SMILES: Cc1cc(Cl)c2c(n1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H7ClN2O2/c1-6-5-8(11)7-3-2-4-9(13(14)15)10(7)12-6/h2-5H,1H3
• InChIKey: VJQVEHIJBHZXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-8-nitroquinoline
• IUPAC Traditional name: 4-chloro-2-methyl-8-nitroquinoline
• Synonyms: 4-chloro-2-methyl-8-nitroquinoline

Database IDs

• MDL Number: MFCD06253558
• PubChem SID: 164303300
• PubChem CID: 4737324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8062732
• LogD (pH = 7.4): 2.8062992
• Log P: 2.8062994
• Molar Refractivity: 56.7003 cm^3
• Polarizability: 22.460297 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%