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Molecule
4-Nitropyridine-N-Oxide
CAS: 1124-33-0 · C5H4N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1124-33-0
- Molecular Formula
- C5H4N2O3
- Molecular Mass
- 140.10 g/mol
Identifiers
CAS Registry Number
1124-33-0
SMILES
O=[N+]([O-])c1cc[n+]([O-])cc1
InChI Key
RXKNNAKAVAHBNK-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
Names and Synonyms
- 4-Nitropyridine-N-Oxide Synonym
- Pyridine, 4-nitro-, 1-oxide Synonym
- 4-Nitropyridine 1-oxide Synonym
- 4-Nitropyridine N-oxide Synonym
- 4-Nitropyridine oxide Synonym
- p-Nitropyridine N-oxide Synonym
- NSC 130895 Synonym
- NSC 5079 Synonym
- 4-Nitro-1-oxidopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.10 g/mol | CAS Common Chemistry |
| 140.09799999999998 g/mol | RDKit | |
| 140.098 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Nitropyridine-N-oxide | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=N(=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=RXKNNAKAVAHBNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160.5 °C | CAS Common Chemistry |
| Name | 4-Nitropyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.22819999999999996 | RDKit |
| 0.2282 | RDKit | |
| Molar Refractivity | 32.056400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.022191988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 140.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O3.
