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Pyridine, 3-Methyl-4-Nitro-, 1-Oxide
CAS: 1074-98-2 | C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1074-98-2
Molecular Formula:
C6H6N2O3
Molecular Weight:
154.12499999999997 g/mol
Names and Synonyms:
Pyridine, 3-Methyl-4-Nitro-, 1-Oxide
3-Methyl-4-nitro-1-oxidopyridin-1-ium
3-Methyl-4-nitropyridin-1-ium-1-olate
NSC 74203
3-Methyl-4-nitropyridine oxide
5-Methyl-4-nitropyridine N-oxide
NSC 168202
4-Nitro-β-picoline N-oxide
3-Methyl-4-nitropyridine 1-oxide
4-Nitro-3-methylpyridine N-oxide
4-Nitropicoline N-oxide
3-Picoline, 4-nitro-, 1-oxide
3-Methyl-4-nitropyridine N-oxide
4-Nitro-3-picoline 1-oxide
Pyridine, 3-methyl-4-nitro-, 1-oxide
Identifiers:
SMILES:
Cc1c[n+]([O-])ccc1[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.13 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=N(=O)C=C1C | Legacy Database | |
| cas-inchi | InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=SSOURMYKACOBIV-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 137.5 °C @ Solvent: Ethanol | Legacy Database | |
| cas-name | Pyridine, 3-methyl-4-nitro-, 1-oxide | Legacy Database | |
| LogP | 0.5366199999999999 | RDKit | |
| Molecular | Molecular Weight | 154.12499999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.037842052 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 70.08 Ų | RDKit |
| Molar | Molar Refractivity | 36.79340000000001 | RDKit |
