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Molecule
1,2-Dihydro-1-Methyl-3,6-Pyridazinedione
CAS: 5436-01-1 · C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5436-01-1
- Molecular Formula
- C5H6N2O2
- Molecular Mass
- 126.12 g/mol
Identifiers
CAS Registry Number
5436-01-1
SMILES
Cn1nc(O)ccc1=O
InChI Key
UAECOHJYXUJDOF-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)
Names and Synonyms
- 1,2-Dihydro-1-Methyl-3,6-Pyridazinedione Systematic Name
- 3,6-Pyridazinedione, 1,2-dihydro-1-methyl- Synonym
- 3(2H)-Pyridazinone, 6-hydroxy-2-methyl- Synonym
- 1,2-Dihydro-1-methyl-3,6-pyridazinedione Synonym
- N-Methylmaleic hydrazide Synonym
- 1-Methyl-3,6-pyridazinedione Synonym
- N-Methyl-3,6-pyridazinedione Synonym
- 6-Hydroxy-2-methyl-3(2H)-pyridazinone Synonym
- 1-Methyl-1,2-dihydro-3,6-pyridazinedione Synonym
- NSC 21412 Synonym
- 6-Hydroxy-2-methyl-2H-pyridazin-3-one Synonym
- 1,6-Dihydro-3-hydroxy-1-methyl-6-oxo-pyridazine Synonym
- 1-Methyl-1,2,3,6-tetrahydropyridazine-3,6-dione Synonym
- 2-Methyl-1H-pyridazine-3,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.12 g/mol | CAS Common Chemistry |
| 126.11499999999997 g/mol | RDKit | |
| 126.115 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)N(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=UAECOHJYXUJDOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244 °C (decomp) | CAS Common Chemistry |
| Name | 1,2-Dihydro-1-methyl-3,6-pyridazinedione | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | -0.5141 | RDKit |
| Molar Refractivity | 31.142799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 126.042927432 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 126.12 g/mol. Edit any field — others recompute live.
Related
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