methyl 3-[(5-nitropyridin-2-yl)oxy]thiophene-2-carboxylate

• ChemBase ID: 40002
• Molecular Formular: C11H8N2O5S
• Molecular Mass: 280.25662
• Monoisotopic Mass: 280.01539237
• SMILES: c1(c(ccs1)Oc1ncc(cc1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1Oc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O5S/c1-17-11(14)10-8(4-5-19-10)18-9-3-2-7(6-12-9)13(15)16/h2-6H,1H3
• InChIKey: GSBNWRFUGOOOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(5-nitropyridin-2-yl)oxy]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(5-nitropyridin-2-yl)oxy]thiophene-2-carboxylate
• Synonyms: Methyl 3-[(5-nitro-2-pyridinyl)oxy]-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD00214990
• PubChem SID: 162044765
• PubChem CID: 2767151

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7066605
• LogD (pH = 7.4): 2.7066605
• Log P: 2.7066607
• Molar Refractivity: 66.6953 cm^3
• Polarizability: 24.923248 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%