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Molecule
2,5-Dibromo-3-Nitropyridine
CAS: 15862-37-0 · C5H2Br2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15862-37-0
- Molecular Formula
- C5H2Br2N2O2
- Molecular Mass
- 281.89 g/mol
Identifiers
CAS Registry Number
15862-37-0
SMILES
O=[N+]([O-])c1cc(Br)cnc1Br
InChI Key
OQKWPJCAKRVADO-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Br2N2O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H
Names and Synonyms
- 2,5-Dibromo-3-Nitropyridine Systematic Name
- Pyridine, 2,5-dibromo-3-nitro- Synonym
- 2,5-Dibromo-3-nitropyridine Synonym
- NSC 170627 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.89 g/mol | CAS Common Chemistry |
| 281.89099999999996 g/mol | RDKit | |
| 281.891 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CN=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Br2N2O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=OQKWPJCAKRVADO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C | CAS Common Chemistry |
| Name | 2,5-Dibromo-3-nitropyridine | 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 | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 2.5148 | RDKit |
| Molar Refractivity | 46.2914 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 279.848301504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
|---|
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 = 281.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H2Br2N2O2.
