methyl 3-nitropyridine-4-carboxylate

• ChemBase ID: 291956
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: O=C(OC)c1ccncc1[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccncc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c1-13-7(10)5-2-3-8-4-6(5)9(11)12/h2-4H,1H3
• InChIKey: VFZBLITUPLITGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitropyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-nitropyridine-4-carboxylate
• Synonyms: Methyl 3-nitroisonicotinate

Database IDs

• CAS Number: 103698-10-8
• MDL Number: MFCD16657194
• PubChem SID: 180677487
• PubChem CID: 643518

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6990344
• LogD (pH = 7.4): 0.6990345
• Log P: 0.6990346
• Molar Refractivity: 42.2469 cm^3
• Polarizability: 15.889349 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%