N-methyl-8-nitroquinolin-7-amine

• ChemBase ID: 175254
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1ccc2c(n1)c(c(cc2)NC)[N+](=O)[O-]
• Canonical SMILES: CNc1ccc2c(c1[N+](=O)[O-])nccc2
• InChI: InChI=1S/C10H9N3O2/c1-11-8-5-4-7-3-2-6-12-9(7)10(8)13(14)15/h2-6,11H,1H3
• InChIKey: FSSNEPRUKZPCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-8-nitroquinolin-7-amine
• IUPAC Traditional name: N-methyl-8-nitroquinolin-7-amine
• Synonyms: N-Methyl-8-nitro-7-quinolinamine; 7-Methylamino-8-nitroquinoline; 8-Nitro-7-methylaminoquinoline

Database IDs

• CAS Number: 147293-16-1
• PubChem SID: 164231164
• PubChem CID: 29985233

CALCULATED PROPERTIES

• Acid pKa: 14.776209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1868331
• LogD (pH = 7.4): 2.193576
• Log P: 2.193663
• Molar Refractivity: 57.4978 cm^3
• Polarizability: 21.782902 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Deep-Orange Crystalline Solid