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Molecule
5-Bromo-3-Nitro-2-Pyridinamine
CAS: 6945-68-2 · C5H4BrN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6945-68-2
- Molecular Formula
- C5H4BrN3O2
- Molecular Mass
- 218.01 g/mol
Identifiers
CAS Registry Number
6945-68-2
SMILES
Nc1ncc(Br)cc1[N+](=O)[O-]
InChI Key
QOOCOFOGYRQPPN-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)
Names and Synonyms
- 5-Bromo-3-Nitro-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 5-bromo-3-nitro- Synonym
- Pyridine, 2-amino-5-bromo-3-nitro- Synonym
- 5-Bromo-3-nitro-2-pyridinamine Synonym
- 2-Amino-5-bromo-3-nitropyridine Synonym
- 5-Bromo-3-nitropyridin-2-ylamine Synonym
- NSC 52200 Synonym
- 5-Bromo-3-nitropyridin-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.01 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=QOOCOFOGYRQPPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 5-Bromo-3-nitro-2-pyridinamine | 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 | 82.05 Ų | RDKit |
| 76.68 Ų | chempirical lib | |
| LogP | 1.3345 | RDKit |
| Molar Refractivity | 43.00379999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.948688468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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| 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.
External Resources
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MW = 218.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrN3O2.
