5-nitro-2-(thiophen-3-yl)pyridine

• ChemBase ID: 44302
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: c1cc(ncc1[N+](=O)[O-])c1ccsc1
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)c1cscc1
• InChI: InChI=1S/C9H6N2O2S/c12-11(13)8-1-2-9(10-5-8)7-3-4-14-6-7/h1-6H
• InChIKey: MFGDQOROSUNYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(thiophen-3-yl)pyridine
• IUPAC Traditional name: 5-nitro-2-(thiophen-3-yl)pyridine
• Synonyms: 5-Nitro-2-(3-thienyl)pyridine; 5-Nitro-2-thien-3-ylpyridine

Database IDs

• MDL Number: MFCD09027131
• PubChem SID: 162049065
• PubChem CID: 18526228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5090733
• LogD (pH = 7.4): 2.5090752
• Log P: 2.5090752
• Molar Refractivity: 53.0958 cm^3
• Polarizability: 20.90703 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%