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Molecule
3-Nitro-2(3H)-Pyridinone
CAS: 137280-55-8 · C5H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 137280-55-8
- Molecular Formula
- C5H4N2O3
- Molecular Mass
- 140.10 g/mol
Identifiers
CAS Registry Number
137280-55-8
SMILES
O=C1N=CC=CC1[N+](=O)[O-]
InChI Key
JKNMOMXKEVXBKT-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-4H
Names and Synonyms
- 3-Nitro-2(3H)-Pyridinone Synonym
- 2(3H)-Pyridinone, 3-nitro- Synonym
- 3-Nitro-2(3H)-pyridinone 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=C1N=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JKNMOMXKEVXBKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Nitro-2(3H)-pyridinone | 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 | 0 | RDKit |
| Topological Polar Surface Area | 72.57 Ų | RDKit |
| 67.73 Ų | chempirical lib | |
| LogP | -0.20110000000000006 | RDKit |
| -0.2011 | RDKit | |
| Molar Refractivity | 33.4214 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 140.022191988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
