Back to Search
Pyridine, 3,5-Dimethyl-4-Nitro-, 1-Oxide
CAS: 14248-66-9 | C7H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14248-66-9
Molecular Formula:
C7H8N2O3
Molecular Mass:
168.15 g/mol
Names and Synonyms:
Pyridine, 3,5-Dimethyl-4-Nitro-, 1-Oxide
Pyridine, 3,5-dimethyl-4-nitro-, 1-oxide
3,5-Lutidine, 4-nitro-, 1-oxide
3,5-Dimethyl-4-nitropyridine 1-oxide
3,5-Dimethyl-4-nitropyridine N-oxide
4-Nitro-3,5-dimethylpyridine 1-oxide
NSC 63056
3,5-Dimethyl-4-nitro-1-oxidopyridin-1-ium
Identifiers:
SMILES:
Cc1c[n+]([O-])cc(C)c1[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O3/c1-5-3-8(10)4-6(2)7(5)9(11)12/h3-4H,1-2H3
Key Properties
Melting Point
174-175 °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 |
| 168.15199999999996 g/mol | RDKit | |
| 168.053492116 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=C(C=N(=O)C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-5-3-8(10)4-6(2)7(5)9(11)12/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLKVMXPKEDVNBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | Pyridine, 3,5-dimethyl-4-nitro-, 1-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 | 0.8450399999999999 | RDKit |
| Molar Refractivity | 41.53040000000002 | RDKit |
