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Molecule
3,5-Dinitro-2(1H)-Pyridinone
CAS: 2980-33-8 · C5H3N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2980-33-8
- Molecular Formula
- C5H3N3O5
- Molecular Mass
- 185.09 g/mol
Identifiers
CAS Registry Number
2980-33-8
SMILES
O=[N+]([O-])c1cnc(O)c([N+](=O)[O-])c1
InChI Key
KSZZJOXNRQKULB-UHFFFAOYSA-N
InChI
InChI=1S/C5H3N3O5/c9-5-4(8(12)13)1-3(2-6-5)7(10)11/h1-2H,(H,6,9)
Names and Synonyms
- 3,5-Dinitro-2(1H)-Pyridinone Synonym
- 2(1H)-Pyridinone, 3,5-dinitro- Synonym
- 2-Pyridinol, 3,5-dinitro- Synonym
- 2(1H)-Pyridone, 3,5-dinitro- Synonym
- 3,5-Dinitro-2(1H)-pyridinone Synonym
- 3,5-Dinitro-2-pyridone Synonym
- 2-Hydroxy-3,5-dinitropyridine Synonym
- 3,5-Dinitro-2-hydroxypyridine Synonym
- 3,5-Dinitropyridin-2-one Synonym
- NSC 52198 Synonym
- 3,5-Dinitro-1H-pyridin-2-one Synonym
- 3,5-Dinitro-1,2-dihydropyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.09 g/mol | CAS Common Chemistry |
| 185.09499999999997 g/mol | RDKit | |
| 185.095 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(C=C1N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3N3O5/c9-5-4(8(12)13)1-3(2-6-5)7(10)11/h1-2H,(H,6,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KSZZJOXNRQKULB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | 3,5-Dinitro-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 119.4 Ų | RDKit |
| 109.19 Ų | chempirical lib | |
| LogP | 0.6035999999999999 | RDKit |
| 0.6036 | RDKit | |
| Molar Refractivity | 39.21060000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.007270196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 185.09 g/mol. Edit any field — others recompute live.
