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1,2-Dihydro-4-Methyl-3,6-Pyridazinedione
CAS: 5754-18-7 | C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5754-18-7
Molecular Formula:
C5H6N2O2
Molecular Mass:
126.11 g/mol
Names and Synonyms:
1,2-Dihydro-4-Methyl-3,6-Pyridazinedione
3,6-Pyridazinedione, 1,2-dihydro-4-methyl-
1,2-Dihydro-4-methyl-3,6-pyridazinedione
2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-
3,6-Dihydroxy-4-methylpyridazine
NSC 48830
NSC 58527
4-Methyl-3,6-pyridazinediol
4-Methyl-3,6-pyridazin-diol
Identifiers:
SMILES:
Cc1cc(O)nnc1O
InChI:
InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)
Key Properties
Melting Point
277 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.115 g/mol | RDKit | |
| 126.042927432 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C(=O)NN1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QAVYOWFNXMHVEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277 °C | CAS Common Chemistry |
| Name | 1,2-Dihydro-4-methyl-3,6-pyridazinedione | 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 | 66.24000000000001 Ų | RDKit |
| LogP | 0.19621999999999984 | RDKit |
| Molar Refractivity | 30.09859999999999 | RDKit |
