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Molecule
3-Bromo-5-Nitropyridine
CAS: 15862-30-3 · C5H3BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15862-30-3
- Molecular Formula
- C5H3BrN2O2
- Molecular Mass
- 203.00 g/mol
Identifiers
CAS Registry Number
15862-30-3
SMILES
O=[N+]([O-])c1cncc(Br)c1
InChI Key
WHYJVHQKKJHXTB-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrN2O2/c6-4-1-5(8(9)10)3-7-2-4/h1-3H
Names and Synonyms
- 3-Bromo-5-Nitropyridine Synonym
- Pyridine, 3-bromo-5-nitro- Synonym
- 3-Bromo-5-nitropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.00 g/mol | CAS Common Chemistry |
| 202.995 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=NC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrN2O2/c6-4-1-5(8(9)10)3-7-2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WHYJVHQKKJHXTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167.5-168 °C | CAS Common Chemistry |
| Name | 3-Bromo-5-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.7523 | RDKit |
| Molar Refractivity | 38.59140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.937789436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
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 = 203.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3BrN2O2.
