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Molecule
3-Bromo-5-Nitro-2-Pyridinamine
CAS: 15862-31-4 · C5H4BrN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15862-31-4
- Molecular Formula
- C5H4BrN3O2
- Molecular Mass
- 218.01 g/mol
Identifiers
CAS Registry Number
15862-31-4
SMILES
Nc1ncc([N+](=O)[O-])cc1Br
InChI Key
OFXNHXMPRZDIDM-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrN3O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H,(H2,7,8)
Names and Synonyms
- 3-Bromo-5-Nitro-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 3-bromo-5-nitro- Synonym
- Pyridine, 2-amino-3-bromo-5-nitro- Synonym
- 3-Bromo-5-nitro-2-pyridinamine Synonym
- 2-Amino-3-bromo-5-nitropyridine Synonym
- 3-Bromo-5-nitropyridin-2-amine Synonym
- 3-Bromo-5-nitro-pyridin-2-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.01 g/mol | CAS Common Chemistry |
| Name | 3-Bromo-5-nitro-2-pyridinamine | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CN=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrN3O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OFXNHXMPRZDIDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C (decomp) | 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 | 1.3344999999999998 | RDKit |
| 1.3345 | RDKit | |
| Molar Refractivity | 43.0038 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
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
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40
20
0 ppm
| 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.
