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Molecule
2-Chloro-5-Iodo-3-Nitropyridine
CAS: 426463-05-0 · C5H2ClIN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 426463-05-0
- Molecular Formula
- C5H2ClIN2O2
- Molecular Mass
- 284.44 g/mol
Identifiers
CAS Registry Number
426463-05-0
SMILES
O=[N+]([O-])c1cc(I)cnc1Cl
InChI Key
PIJMRJPJERUFNI-UHFFFAOYSA-N
InChI
InChI=1S/C5H2ClIN2O2/c6-5-4(9(10)11)1-3(7)2-8-5/h1-2H
Names and Synonyms
- 2-Chloro-5-Iodo-3-Nitropyridine Synonym
- Pyridine, 2-chloro-5-iodo-3-nitro- Synonym
- 2-Chloro-5-iodo-3-nitropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.44 g/mol | CAS Common Chemistry |
| 284.437 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(I)=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H2ClIN2O2/c6-5-4(9(10)11)1-3(7)2-8-5/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=PIJMRJPJERUFNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-79 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-iodo-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 | 2.2478 | RDKit |
| Molar Refractivity | 48.6184 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 283.884952984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 284.44 g/mol. Edit any field — others recompute live.
