8-methyl-5-nitroquinoline

• ChemBase ID: 276958
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: [N+](=O)(c1c2c(nccc2)c(cc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C10H8N2O2/c1-7-4-5-9(12(13)14)8-3-2-6-11-10(7)8/h2-6H,1H3
• InChIKey: JJGAHJWKYOSGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-5-nitroquinoline
• IUPAC Traditional name: 8-methyl-5-nitroquinoline
• Synonyms: 8-methyl-5-nitroquinoline

Database IDs

• MDL Number: MFCD00047607
• PubChem SID: 164332868
• PubChem CID: 246300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5842104
• LogD (pH = 7.4): 2.5843048
• Log P: 2.584306
• Molar Refractivity: 52.3452 cm^3
• Polarizability: 20.569113 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.406

Product Information

• Purity: 95%