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Molecule
4-Nitro-2(1H)-Pyridinone
CAS: 4487-51-8 · C5H4N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4487-51-8
- Molecular Formula
- C5H4N2O3
- Molecular Mass
- 140.10 g/mol
Identifiers
CAS Registry Number
4487-51-8
SMILES
O=[N+]([O-])c1ccnc(O)c1
InChI Key
STJAXIFXCBWILG-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O3/c8-5-3-4(7(9)10)1-2-6-5/h1-3H,(H,6,8)
Names and Synonyms
- 4-Nitro-2(1H)-Pyridinone Systematic Name
- 2(1H)-Pyridinone, 4-nitro- Synonym
- 2-Pyridinol, 4-nitro- Synonym
- 4-Nitro-2(1H)-pyridinone Synonym
- 4-Nitropyrid-2-one Synonym
- 2-Hydroxy-4-nitropyridine 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 | |
| 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 |
| 70.89 Ų | chempirical lib | |
| LogP | 0.6953999999999998 | RDKit |
| 0.6954 | RDKit | |
| Molar Refractivity | 32.5562 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.
