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Molecule
5-Fluoro-3-Nitro-2(1H)-Pyridinone
CAS: 136888-20-5 · C5H3FN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136888-20-5
- Molecular Formula
- C5H3FN2O3
- Molecular Mass
- 158.09 g/mol
Identifiers
CAS Registry Number
136888-20-5
SMILES
O=[N+]([O-])c1cc(F)cnc1O
InChI Key
BLFUHTOZIOQGBU-UHFFFAOYSA-N
InChI
InChI=1S/C5H3FN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
Names and Synonyms
- 5-Fluoro-3-Nitro-2(1H)-Pyridinone Systematic Name
- 2(1H)-Pyridinone, 5-fluoro-3-nitro- Synonym
- 5-Fluoro-3-nitro-2(1H)-pyridinone Synonym
- 5-Fluoro-2-hydroxy-3-nitropyridine Synonym
- 5-Fluoro-3-nitropyridin-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.09 g/mol | CAS Common Chemistry |
| 158.088 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(F)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3FN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BLFUHTOZIOQGBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-3-nitro-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.26 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 0.8344999999999998 | RDKit |
| 0.8345 | RDKit | |
| Molar Refractivity | 32.5142 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 158.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3FN2O3.
