methyl 3-(bromomethyl)-5-nitropyridine-2-carboxylate

• ChemBase ID: 800696
• Molecular Formular: C8H7BrN2O4
• Molecular Mass: 275.05618
• Monoisotopic Mass: 273.95891871
• SMILES: n1c(c(cc(c1)[N+](=O)[O-])CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1CBr)[N+](=O)[O-]
• InChI: InChI=1S/C8H7BrN2O4/c1-15-8(12)7-5(3-9)2-6(4-10-7)11(13)14/h2,4H,3H2,1H3
• InChIKey: RMBCPUDZZXSQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-5-nitropyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(bromomethyl)-5-nitropyridine-2-carboxylate
• Synonyms: METHYL 3-(BROMOMETHYL)-5-NITROPYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6576222
• LogD (pH = 7.4): 1.6576222
• Log P: 1.6576222
• Molar Refractivity: 54.7253 cm^3
• Polarizability: 20.670835 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%