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2,3-Dimethyl-4-Nitropyridine N-Oxide
CAS: 37699-43-7 | C7H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37699-43-7
Molecular Formula:
C7H8N2O3
Molecular Mass:
168.15 g/mol
Names and Synonyms:
2,3-Dimethyl-4-Nitropyridine N-Oxide
Pyridine, 2,3-dimethyl-4-nitro-, 1-oxide
2,3-Lutidine, 4-nitro-, 1-oxide
2,3-Dimethyl-4-nitropyridine 1-oxide
2,3-Dimethyl-4-nitropyridine N-oxide
4-Nitro-2,3-dimethylpyridine N-oxide
2,3-Dimethyl-4-nitro-1-oxidopyridin-1-ium
2,3-Dimethyl-4-nitropyridin-1-ium-1-olate
Identifiers:
SMILES:
Cc1c([N+](=O)[O-])cc[n+]([O-])c1C
InChI:
InChI=1S/C7H8N2O3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4H,1-2H3
Key Properties
Melting Point
91.5-93.0 °C
CAS Common Chemistry
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 | 168.15 g/mol | CAS Common Chemistry |
| 168.152 g/mol | RDKit | |
| 168.053492116 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=N(=O)C(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFMTVTYBZMKULI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91.5-93.0 °C | CAS Common Chemistry |
| Name | 2,3-Dimethyl-4-nitropyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.08 Ų | RDKit |
| LogP | 0.84504 | RDKit |
| Molar Refractivity | 41.53040000000002 | RDKit |
