methyl 5-methoxy-6-nitropyridine-2-carboxylate

• ChemBase ID: 293133
• Molecular Formular: C8H8N2O5
• Molecular Mass: 212.15952
• Monoisotopic Mass: 212.04332137
• SMILES: O=C(OC)c1nc([N+](=O)[O-])c(OC)cc1
• Canonical SMILES: COC(=O)c1ccc(c(n1)[N+](=O)[O-])OC
• InChI: InChI=1S/C8H8N2O5/c1-14-6-4-3-5(8(11)15-2)9-7(6)10(12)13/h3-4H,1-2H3
• InChIKey: OCQAYEZVBSVDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxy-6-nitropyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-methoxy-6-nitropyridine-2-carboxylate
• Synonyms: Methyl 5-methoxy-6-nitropicolinate

Database IDs

• CAS Number: 390816-44-1
• MDL Number: MFCD19440507
• PubChem SID: 180678664
• PubChem CID: 23378472

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3216711
• LogD (pH = 7.4): 1.3216711
• Log P: 1.3216711
• Molar Refractivity: 48.6516 cm^3
• Polarizability: 18.466614 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%