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Molecule
3-Bromo-2-Nitropyridine
CAS: 54231-33-3 · C5H3BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54231-33-3
- Molecular Formula
- C5H3BrN2O2
- Molecular Mass
- 203.00 g/mol
Identifiers
CAS Registry Number
54231-33-3
SMILES
O=[N+]([O-])c1ncccc1Br
InChI Key
WFNISJZUJCKTLT-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrN2O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H
Names and Synonyms
- 3-Bromo-2-Nitropyridine Systematic Name
- Pyridine, 3-bromo-2-nitro- Synonym
- 3-Bromo-2-nitropyridine Synonym
- 3-Bromo-2-nitropyridin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.00 g/mol | CAS Common Chemistry |
| 202.99499999999998 g/mol | RDKit | |
| 202.995 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=NC=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrN2O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WFNISJZUJCKTLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-2-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 | 1.7522999999999997 | RDKit |
| 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.
