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4-Nitropyridine-N-Oxide
CAS: 1124-33-0 | C5H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1124-33-0
Molecular Formula:
C5H4N2O3
Molecular Weight:
140.09799999999998 g/mol
Names and Synonyms:
4-Nitropyridine-N-Oxide
Pyridine, 4-nitro-, 1-oxide
4-Nitropyridine 1-oxide
4-Nitropyridine N-oxide
4-Nitropyridine oxide
p-Nitropyridine N-oxide
NSC 130895
NSC 5079
4-Nitro-1-oxidopyridine
Identifiers:
SMILES:
O=[N+]([O-])c1cc[n+]([O-])cc1
InChI:
InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.09799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.022191988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 70.08 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.22819999999999996 | RDKit |
| molecular_mass | 140.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Nitropyridine-N-oxide None | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=N(=O)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=RXKNNAKAVAHBNK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 160.5 °C None | Legacy Database |
| cas-name | 4-Nitropyridine N-oxide None | Legacy Database |
| wikipedia-name | 4-Nitropyridine-N-oxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.056400000000004 | RDKit |
