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Molecule
2,6-Dichloro-3-Nitropyridine
CAS: 16013-85-7 · C5H2Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16013-85-7
- Molecular Formula
- C5H2Cl2N2O2
- Molecular Mass
- 192.99 g/mol
Identifiers
CAS Registry Number
16013-85-7
SMILES
O=[N+]([O-])c1ccc(Cl)nc1Cl
InChI Key
SHCWQWRTKPNTEM-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Cl2N2O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H
Names and Synonyms
- 2,6-Dichloro-3-Nitropyridine Synonym
- Pyridine, 2,6-dichloro-3-nitro- Synonym
- 2,6-Dichloro-3-nitropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.99 g/mol | CAS Common Chemistry |
| 192.98899999999998 g/mol | RDKit | |
| 192.989 g/mol | RDKit | |
| 192.983 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)N=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl2N2O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=SHCWQWRTKPNTEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-55 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 2,6-Dichloro-3-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 2.2966000000000006 | RDKit |
| 2.2966 | RDKit | |
| Molar Refractivity | 40.91140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.949332664 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 = 192.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H2Cl2N2O2.
