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Molecule
2-Chloro-3,5-Dinitropyridine
CAS: 2578-45-2 · C5H2ClN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2578-45-2
- Molecular Formula
- C5H2ClN3O4
- Molecular Mass
- 203.54 g/mol
Identifiers
CAS Registry Number
2578-45-2
SMILES
O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
InChI Key
QLHVJBXAQWPEDI-UHFFFAOYSA-N
InChI
InChI=1S/C5H2ClN3O4/c6-5-4(9(12)13)1-3(2-7-5)8(10)11/h1-2H
Names and Synonyms
- 2-Chloro-3,5-Dinitropyridine Synonym
- Pyridine, 2-chloro-3,5-dinitro- Synonym
- 2-Chloro-3,5-dinitropyridine Synonym
- 3,5-Dinitro-2-chloropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.54 g/mol | CAS Common Chemistry |
| 203.541 g/mol | RDKit | |
| 203.538 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CN=C(Cl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H2ClN3O4/c6-5-4(9(12)13)1-3(2-7-5)8(10)11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=QLHVJBXAQWPEDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | 2-Chloro-3,5-dinitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.17 Ų | RDKit |
| LogP | 1.5514 | RDKit |
| Molar Refractivity | 42.555800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.973383224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 203.54 g/mol. Edit any field — others recompute live.
