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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
Names and Synonyms:
3,5-Dinitro-2(1H)-Pyridinone
2(1H)-Pyridinone, 3,5-dinitro-
2-Pyridinol, 3,5-dinitro-
2(1H)-Pyridone, 3,5-dinitro-
3,5-Dinitro-2(1H)-pyridinone
3,5-Dinitro-2-pyridone
2-Hydroxy-3,5-dinitropyridine
3,5-Dinitro-2-hydroxypyridine
3,5-Dinitropyridin-2-one
NSC 52198
3,5-Dinitro-1H-pyridin-2-one
3,5-Dinitro-1,2-dihydropyridin-2-one
Identifiers:
SMILES:
O=[N+]([O-])c1cnc(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C5H3N3O5/c9-5-4(8(12)13)1-3(2-6-5)7(10)11/h1-2H,(H,6,9)
Key Properties
Melting Point
175 °C
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 |
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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 | 185.09 g/mol | CAS Common Chemistry |
| 185.09499999999997 g/mol | RDKit | |
| 185.007270196 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 |
| LogP | 0.6035999999999999 | RDKit |
| Molar Refractivity | 39.21060000000001 | RDKit |
