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Molecule
5-Iodo-3(2H)-Pyridazinone
CAS: 825633-94-1 · C4H3IN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 825633-94-1
- Molecular Formula
- C4H3IN2O
- Molecular Mass
- 221.99 g/mol
Identifiers
CAS Registry Number
825633-94-1
SMILES
Oc1cc(I)cnn1
InChI Key
UZWMMCWOUBWROK-UHFFFAOYSA-N
InChI
InChI=1S/C4H3IN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
Names and Synonyms
- 5-Iodo-3(2H)-Pyridazinone Synonym
- 3(2H)-Pyridazinone, 5-iodo- Synonym
- 5-Iodo-3(2H)-pyridazinone Synonym
- 5-Iodopyridazin-3(2H)-one Synonym
- 5-Iodo-2,3-dihydropyridazin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.99 g/mol | CAS Common Chemistry |
| 221.985 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 |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 0.7867999999999997 | RDKit |
| 0.7868 | RDKit | |
| Molar Refractivity | 36.41380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.929010716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 221.99 g/mol. Edit any field — others recompute live.
