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

• ChemBase ID: 800685
• Molecular Formular: C8H7BrN2O4
• Molecular Mass: 275.05618
• Monoisotopic Mass: 273.95891871
• SMILES: O(C(=O)c1cc(cnc1CBr)[N+](=O)[O-])C
• Canonical SMILES: COC(=O)c1cc(cnc1CBr)[N+](=O)[O-]
• InChI: InChI=1S/C8H7BrN2O4/c1-15-8(12)6-2-5(11(13)14)4-10-7(6)3-9/h2,4H,3H2,1H3
• InChIKey: KSTSNDPRZUXXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5532438
• LogD (pH = 7.4): 1.5532438
• Log P: 1.5532438
• Molar Refractivity: 54.5751 cm^3
• Polarizability: 20.666746 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%