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Molecule
Pyridine, 3-Fluoro-4-Nitro-, 1-Oxide
CAS: 769-54-0 · C5H3FN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 769-54-0
- Molecular Formula
- C5H3FN2O3
- Molecular Mass
- 158.09 g/mol
Identifiers
CAS Registry Number
769-54-0
SMILES
O=[N+]([O-])c1cc[n+]([O-])cc1F
InChI Key
QHWIGULJOZAPAQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H3FN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
Names and Synonyms
- Pyridine, 3-Fluoro-4-Nitro-, 1-Oxide Synonym
- Pyridine, 3-fluoro-4-nitro-, 1-oxide Synonym
- 3-Fluoro-4-nitropyridine N-oxide Synonym
- 3-Fluoro-4-nitropyridine 1-oxide Synonym
- 3-Fluoro-4-nitro-1-oxidopyridin-1-ium Synonym
- 3-Fluoro-4-nitropyridin-1-ium-1-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.09 g/mol | CAS Common Chemistry |
| 158.08799999999997 g/mol | RDKit | |
| 158.088 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=N(=O)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3FN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QHWIGULJOZAPAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122 °C | CAS Common Chemistry |
| Name | Pyridine, 3-fluoro-4-nitro-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.08 Ų | RDKit |
| LogP | 0.36729999999999996 | RDKit |
| 0.3673 | RDKit | |
| Molar Refractivity | 32.0144 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.012770176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 158.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3FN2O3.
