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Molecule
5-Bromo-2-Methyl-3-Nitropyridine
CAS: 911434-05-4 · C6H5BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 911434-05-4
- Molecular Formula
- C6H5BrN2O2
- Molecular Mass
- 217.02 g/mol
Identifiers
CAS Registry Number
911434-05-4
SMILES
Cc1ncc(Br)cc1[N+](=O)[O-]
InChI Key
FZZLWWNOYMHSIS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrN2O2/c1-4-6(9(10)11)2-5(7)3-8-4/h2-3H,1H3
Names and Synonyms
- 5-Bromo-2-Methyl-3-Nitropyridine Synonym
- Pyridine, 5-bromo-2-methyl-3-nitro- Synonym
- 5-Bromo-2-methyl-3-nitropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.02 g/mol | CAS Common Chemistry |
| 217.022 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN2O2/c1-4-6(9(10)11)2-5(7)3-8-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZZLWWNOYMHSIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-methyl-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 | 2.06072 | RDKit |
| 2.0607 | RDKit | |
| Molar Refractivity | 43.32840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 215.9534395 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 = 217.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrN2O2.
