N-methyl-6-nitroquinolin-5-amine

• ChemBase ID: 175252
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1cnc2c(c1)c(c(cc2)[N+](=O)[O-])NC
• Canonical SMILES: CNc1c(ccc2c1cccn2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O2/c1-11-10-7-3-2-6-12-8(7)4-5-9(10)13(14)15/h2-6,11H,1H3
• InChIKey: SCDZLERYDDUVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-nitroquinolin-5-amine
• IUPAC Traditional name: N-methyl-6-nitroquinolin-5-amine
• Synonyms: N-Methyl-6-nitro-5-quinolinamine; 6-Nitro-5-methylaminoquinoline

Database IDs

• CAS Number: 103170-53-2
• PubChem SID: 164231162
• PubChem CID: 71751064

CALCULATED PROPERTIES

• Acid pKa: 13.94393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1371212
• LogD (pH = 7.4): 2.1928983
• Log P: 2.193663
• Molar Refractivity: 57.4978 cm^3
• Polarizability: 21.776697 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown Solid