methyl 6-bromo-5-nitropyridine-3-carboxylate

• ChemBase ID: 797619
• Molecular Formular: C7H5BrN2O4
• Molecular Mass: 261.0296
• Monoisotopic Mass: 259.94326865
• SMILES: O(C(=O)c1cc(c(nc1)Br)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1Br)C(=O)OC
• InChI: InChI=1S/C7H5BrN2O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3
• InChIKey: DBBBELCPCXHASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-bromo-5-nitropyridine-3-carboxylate
• Synonyms: Methyl 6-broMo-5-nitronicotinate

Database IDs

• CAS Number: 1211519-89-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6733092
• LogD (pH = 7.4): 1.6733092
• Log P: 1.6733092
• Molar Refractivity: 50.7119 cm^3
• Polarizability: 19.030064 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%