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5-Iodo-3(2H)-Pyridazinone
CAS: 825633-94-1 | C4H3IN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
825633-94-1
Molecular Formula:
C4H3IN2O
Molecular Mass:
221.99 g/mol
Names and Synonyms:
5-Iodo-3(2H)-Pyridazinone
3(2H)-Pyridazinone, 5-iodo-
5-Iodo-3(2H)-pyridazinone
5-Iodopyridazin-3(2H)-one
5-Iodo-2,3-dihydropyridazin-3-one
Identifiers:
SMILES:
Oc1cc(I)cnn1
InChI:
InChI=1S/C4H3IN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
Key Properties
Melting Point
147-148 °C @ Solvent: Isopropanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 221.99 g/mol | CAS Common Chemistry |
| 221.985 g/mol | RDKit | |
| 221.929010716 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(I)C=NN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3IN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=UZWMMCWOUBWROK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | 5-Iodo-3(2H)-pyridazinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 0.7867999999999997 | RDKit |
| Molar Refractivity | 36.41380000000001 | RDKit |
