6-methoxy-5-nitroquinoline

• ChemBase ID: 173080
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1ccnc2c1c(c(cc2)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc2c(c1[N+](=O)[O-])cccn2
• InChI: InChI=1S/C10H8N2O3/c1-15-9-5-4-8-7(3-2-6-11-8)10(9)12(13)14/h2-6H,1H3
• InChIKey: RYJDGHWDTDEBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-5-nitroquinoline
• IUPAC Traditional name: 6-methoxy-5-nitroquinoline
• Synonyms: 5-Nitro-6-methoxyquinoline; 5-(Hydroxyl[oxido]amino)-6-methoxyquinoline; NSC 55494; 6-Methoxy-5-nitroquinoline

Database IDs

• CAS Number: 6623-91-2
• PubChem SID: 164228990
• PubChem CID: 244543

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.913012
• LogD (pH = 7.4): 1.9132109
• Log P: 1.9132134
• Molar Refractivity: 53.7672 cm^3
• Polarizability: 21.326044 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Hot Ethanol; Hot Methanol; Hydrochloric Acid
• Apperance: Yellow Crystalline Solid
• Melting Point: 101-103°C

Safety Information

• Storage Condition: -20°C Freezer