6-methyl-2-nitropyridin-3-yl 2-chloropyridine-3-carboxylate

• ChemBase ID: 79093
• Molecular Formular: C12H8ClN3O4
• Molecular Mass: 293.66262
• Monoisotopic Mass: 293.02033343
• SMILES: [N+](=O)(c1nc(ccc1OC(=O)c1cccnc1Cl)C)[O-]
• Canonical SMILES: Cc1ccc(c(n1)[N+](=O)[O-])OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H8ClN3O4/c1-7-4-5-9(11(15-7)16(18)19)20-12(17)8-3-2-6-14-10(8)13/h2-6H,1H3
• InChIKey: XJDAWUPGVPRIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-nitropyridin-3-yl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: 6-methyl-2-nitropyridin-3-yl 2-chloropyridine-3-carboxylate
• Synonyms: 6-methyl-2-nitro-3-pyridyl 2-chloronicotinate

Database IDs

• MDL Number: MFCD00177806
• PubChem SID: 162043856
• PubChem CID: 2774686

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6893694
• LogD (pH = 7.4): 2.6893702
• Log P: 2.6893702
• Molar Refractivity: 71.6429 cm^3
• Polarizability: 26.44829 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true