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4-Nitro-2(1H)-Pyridinone
CAS: 4487-51-8 | C5H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4487-51-8
Molecular Formula:
C5H4N2O3
Molecular Mass:
140.10 g/mol
Names and Synonyms:
4-Nitro-2(1H)-Pyridinone
2(1H)-Pyridinone, 4-nitro-
2-Pyridinol, 4-nitro-
4-Nitro-2(1H)-pyridinone
4-Nitropyrid-2-one
2-Hydroxy-4-nitropyridine
Identifiers:
SMILES:
O=[N+]([O-])c1ccnc(O)c1
InChI:
InChI=1S/C5H4N2O3/c8-5-3-4(7(9)10)1-2-6-5/h1-3H,(H,6,8)
Key Properties
Melting Point
242 °C (decomp)
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 | 140.10 g/mol | CAS Common Chemistry |
| 140.09799999999998 g/mol | RDKit | |
| 140.022191988 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C=CN1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c8-5-3-4(7(9)10)1-2-6-5/h1-3H,(H,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=STJAXIFXCBWILG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C (decomp) | CAS Common Chemistry |
| Name | 4-Nitro-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.26 Ų | RDKit |
| LogP | 0.6953999999999998 | RDKit |
| Molar Refractivity | 32.5562 | RDKit |
