ethyl 2-chloro-3-cyano-6-methyl-5-nitropyridine-4-carboxylate

• ChemBase ID: 84253
• Molecular Formular: C10H8ClN3O4
• Molecular Mass: 269.64122
• Monoisotopic Mass: 269.02033343
• SMILES: [N+](=O)(c1c(nc(c(c1C(=O)OCC)C#N)Cl)C)[O-]
• Canonical SMILES: CCOC(=O)c1c([N+](=O)[O-])c(C)nc(c1C#N)Cl
• InChI: InChI=1S/C10H8ClN3O4/c1-3-18-10(15)7-6(4-12)9(11)13-5(2)8(7)14(16)17/h3H2,1-2H3
• InChIKey: SEHVSYSJEKTOTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3-cyano-6-methyl-5-nitropyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-3-cyano-6-methyl-5-nitropyridine-4-carboxylate
• Synonyms: ethyl 2-chloro-3-cyano-6-methyl-5-nitroisonicotinate

Database IDs

• CAS Number: 72701-63-4
• MDL Number: MFCD00052634
• PubChem SID: 162071369
• PubChem CID: 247445

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8675307
• LogD (pH = 7.4): 1.8675307
• Log P: 1.8675307
• Molar Refractivity: 64.1789 cm^3
• Polarizability: 23.367264 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true