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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
Names and Synonyms:
6-Bromo-3-Nitro-2-Pyridinamine
2-Pyridinamine, 6-bromo-3-nitro-
6-Bromo-3-nitro-2-pyridinamine
(6-Bromo-3-nitropyridin-2-yl)amine
2-Amino-3-nitro-6-bromopyridine
6-Bromo-3-nitropyridin-2-amine
2-Amino-6-bromo-3-nitropyridine
Identifiers:
SMILES:
Nc1nc(Br)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C5H4BrN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.01 g/mol | CAS Common Chemistry |
| 216.948688468 g/mol | RDKit | |
| 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 |
| LogP | 1.3344999999999998 | RDKit |
| Molar Refractivity | 43.0038 | RDKit |
