methyl 2-methyl-5-nitropyridine-3-carboxylate

• ChemBase ID: 259813
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1cc(C(=O)OC)c(nc1)C)[O-]
• Canonical SMILES: COC(=O)c1cc(cnc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c1-5-7(8(11)14-2)3-6(4-9-5)10(12)13/h3-4H,1-2H3
• InChIKey: XLENGXHHGQWCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-methyl-5-nitropyridine-3-carboxylate
• Synonyms: methyl 2-methyl-5-nitropyridine-3-carboxylate; Methyl 2-methyl-5-nitronicotinate

Database IDs

• CAS Number: 936130-27-7
• MDL Number: MFCD12197040
• PubChem SID: 164315723
• PubChem CID: 40008449

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83040446
• LogD (pH = 7.4): 0.8304047
• Log P: 0.8304047
• Molar Refractivity: 46.8384 cm^3
• Polarizability: 17.628344 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.09

Product Information

• Purity: 95%; 95+%