Back to Search
Molecule
6-Bromo-3-Nitro-2-Pyridinamine
CAS: 84487-04-7 · C5H4BrN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84487-04-7
- Molecular Formula
- C5H4BrN3O2
- Molecular Mass
- 218.01 g/mol
Identifiers
CAS Registry Number
84487-04-7
SMILES
Nc1nc(Br)ccc1[N+](=O)[O-]
InChI Key
YRXZIHANXVKUHP-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8)
Names and Synonyms
- 6-Bromo-3-Nitro-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 6-bromo-3-nitro- Synonym
- 6-Bromo-3-nitro-2-pyridinamine Synonym
- (6-Bromo-3-nitropyridin-2-yl)amine Synonym
- 2-Amino-3-nitro-6-bromopyridine Synonym
- 6-Bromo-3-nitropyridin-2-amine Synonym
- 2-Amino-6-bromo-3-nitropyridine 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=C(Br)N=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YRXZIHANXVKUHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-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 | 1.3344999999999998 | 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
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
Convert
Quick conversion
MW = 218.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrN3O2.
