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3-Bromo-5-Nitro-2(1H)-Pyridinone
CAS: 15862-33-6 | C5H3BrN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15862-33-6
- Molecular Formula
- C5H3BrN2O3
- Molecular Mass
- 218.99 g/mol
Identifiers
CAS Registry Number
15862-33-6
SMILES
O=[N+]([O-])c1cnc(O)c(Br)c1
InChI Key
KWSOHRDMTWDAOI-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrN2O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,(H,7,9)
Names and Synonyms
- 3-Bromo-5-Nitro-2(1H)-Pyridinone Synonym
- 2(1H)-Pyridinone, 3-bromo-5-nitro- Synonym
- 2-Pyridinol, 3-bromo-5-nitro- Synonym
- 2(1H)-Pyridone, 3-bromo-5-nitro- Synonym
- 3-Bromo-5-nitro-2(1H)-pyridinone Synonym
- 3-Bromo-2-hydroxy-5-nitropyridine Synonym
- 3-Bromo-5-nitropyridin-2-ol Synonym
- 3-Bromo-5-nitro-1H-pyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.99 g/mol | CAS Common Chemistry |
| 218.99399999999997 g/mol | RDKit | |
| 218.994 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(C=C1Br)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrN2O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KWSOHRDMTWDAOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221-223 °C | CAS Common Chemistry |
| Name | 3-Bromo-5-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 | 1.4578999999999998 | RDKit |
| 1.4579 | RDKit | |
| Molar Refractivity | 40.25620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.932704056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
160
140
120
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40
20
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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
Related
Related molecules
Other compounds with formula C5H3BrN2O3.
