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2-Amino-6-Chloro-3-Nitropyridine
CAS: 27048-04-0 | C5H4ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27048-04-0
Molecular Formula:
C5H4ClN3O2
Molecular Mass:
173.56 g/mol
Names and Synonyms:
2-Amino-6-Chloro-3-Nitropyridine
2-Pyridinamine, 6-chloro-3-nitro-
Pyridine, 2-amino-6-chloro-3-nitro-
6-Chloro-3-nitro-2-pyridinamine
2-Amino-6-chloro-3-nitropyridine
6-Amino-2-chloro-5-nitropyridine
6-Chloro-3-nitro-2-pyridylamine
6-Chloro-3-nitropyridin-2-ylamine
2-Amino-3-nitro-6-chloropyridine
Identifiers:
SMILES:
Nc1nc(Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C5H4ClN3O2/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 | 173.56 g/mol | CAS Common Chemistry |
| 173.55899999999997 g/mol | RDKit | |
| 172.999204048 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)N=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WERABQRUGJIMKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-6-chloro-3-nitropyridine | 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 | 1.2253999999999998 | RDKit |
| Molar Refractivity | 40.3138 | RDKit |
