6-methoxy-N-methyl-3-nitropyridin-2-amine

• ChemBase ID: 87539
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: n1c(c(ccc1OC)[N+](=O)[O-])NC
• Canonical SMILES: CNc1nc(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O3/c1-8-7-5(10(11)12)3-4-6(9-7)13-2/h3-4H,1-2H3,(H,8,9)
• InChIKey: RSFNGZVULJTWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 6-methoxy-N-methyl-3-nitropyridin-2-amine
• Synonyms: 6-Methoxy-2-(methylamino)-3-nitropyridine

Database IDs

• MDL Number: MFCD08741432
• PubChem SID: 162074579
• PubChem CID: 3023914

CALCULATED PROPERTIES

• Acid pKa: 16.06439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8495722
• LogD (pH = 7.4): 1.8495795
• Log P: 1.8495795
• Molar Refractivity: 48.5098 cm^3
• Polarizability: 16.908438 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true