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Molecule
3(2H)-Pyridazinone, 5-Amino-4-Chloro-
CAS: 6339-19-1 · C4H4ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6339-19-1
- Molecular Formula
- C4H4ClN3O
- Molecular Mass
- 145.55 g/mol
Identifiers
CAS Registry Number
6339-19-1
SMILES
Nc1cnnc(O)c1Cl
InChI Key
FEWPCPCEGBPTAL-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
Names and Synonyms
- 3(2H)-Pyridazinone, 5-Amino-4-Chloro- Systematic Name
- 3(2H)-Pyridazinone, 5-amino-4-chloro- Synonym
- 3-Pyridazinol, 5-amino-4-chloro- Synonym
- 5-Amino-4-chloro-3(2H)-pyridazinone Synonym
- 5-Amino-4-chloro-3(2H)-pyridazone Synonym
- 5-Amino-4-chloro-3-pyridazinone Synonym
- 4-Amino-5-chloropyridazin-6(1H)-one Synonym
- NSC 38293 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.55 g/mol | CAS Common Chemistry |
| 145.54899999999998 g/mol | RDKit | |
| 145.549 g/mol | RDKit | |
| 145.546 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NN=CC(N)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 292-294 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3(2H)-Pyridazinone, 5-amino-4-chloro- | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.03 Ų | RDKit |
| 70.97 Ų | chempirical lib | |
| LogP | 0.4178 | RDKit |
| Molar Refractivity | 33.1192 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.004289428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 145.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4ClN3O.
