methyl 2-bromo-5-nitropyridine-4-carboxylate

• ChemBase ID: 89168
• Molecular Formular: C7H5BrN2O4
• Molecular Mass: 261.0296
• Monoisotopic Mass: 259.94326865
• SMILES: n1c(cc(c(c1)[N+](=O)[O-])C(=O)OC)Br
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1C(=O)OC)Br
• InChI: InChI=1S/C7H5BrN2O4/c1-14-7(11)4-2-6(8)9-3-5(4)10(12)13/h2-3H,1H3
• InChIKey: JVSYSLJNDBKBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-nitropyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-bromo-5-nitropyridine-4-carboxylate
• Synonyms: Methyl 2-bromo-5-nitropyridine-4-carboxylate; 2-Bromo-4-(methoxycarbonyl)-5-nitropyridine; Methyl 2-bromo-5-nitroisonicotinate

Database IDs

• PubChem SID: 162104711
• PubChem CID: 71300066

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: 51.7161 cm^3
• Polarizability: 19.026762 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon