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Molecule
5-Iodo-3-Nitro-2-Pyridinamine
CAS: 25391-57-5 · C5H4IN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25391-57-5
- Molecular Formula
- C5H4IN3O2
- Molecular Mass
- 265.01 g/mol
Identifiers
CAS Registry Number
25391-57-5
SMILES
Nc1ncc(I)cc1[N+](=O)[O-]
InChI Key
MDJUWRHSXKZSOJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4IN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)
Names and Synonyms
- 5-Iodo-3-Nitro-2-Pyridinamine Synonym
- 2-Pyridinamine, 5-iodo-3-nitro- Synonym
- Pyridine, 2-amino-5-iodo-3-nitro- Synonym
- 5-Iodo-3-nitro-2-pyridinamine Synonym
- 5-Iodo-3-nitropyridin-2-amine Synonym
- 2-Amino-5-iodo-3-nitropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.01 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(I)=CN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4IN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=MDJUWRHSXKZSOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 5-Iodo-3-nitro-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.05 Ų | RDKit |
| 76.68 Ų | chempirical lib | |
| LogP | 1.1765999999999999 | RDKit |
| 1.1766 | RDKit | |
| Molar Refractivity | 48.020799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 264.93482436799997 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 = 265.01 g/mol. Edit any field — others recompute live.
