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5-Bromo-3-Nitro-2(1H)-Pyridinone
CAS: 15862-34-7 | C5H3BrN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15862-34-7
Molecular Formula:
C5H3BrN2O3
Molecular Mass:
218.99 g/mol
Names and Synonyms:
5-Bromo-3-Nitro-2(1H)-Pyridinone
2(1H)-Pyridinone, 5-bromo-3-nitro-
2-Pyridinol, 5-bromo-3-nitro-
5-Bromo-3-nitro-2(1H)-pyridinone
2-Hydroxy-3-nitro-5-bromopyridine
5-Bromo-2-hydroxy-3-nitropyridine
NSC 170563
5-Bromo-3-nitro-2-hydroxypyridine
5-Bromo-3-nitropyridin-2-ol
5-Bromo-3-nitropyridin-2(1H)-one
5-Bromo-3-nitropyridin-2-one
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Br)cnc1O
InChI:
InChI=1S/C5H3BrN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
Key Properties
Melting Point
237-238 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.99 g/mol | CAS Common Chemistry |
| 218.994 g/mol | RDKit | |
| 217.932704056 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(Br)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WXRLCVUDLFFTFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-238 °C | CAS Common Chemistry |
| Name | 5-Bromo-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 |
| LogP | 1.4579 | RDKit |
| Molar Refractivity | 40.25620000000001 | RDKit |
