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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 Weight:
126.115 g/mol
Names and Synonyms:
1,2-Dihydro-4-Methyl-3,6-Pyridazinedione
4-Methyl-3,6-pyridazin-diol
4-Methyl-3,6-pyridazinediol
NSC 58527
NSC 48830
3,6-Dihydroxy-4-methylpyridazine
2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-
1,2-Dihydro-4-methyl-3,6-pyridazinedione
3,6-Pyridazinedione, 1,2-dihydro-4-methyl-
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(C(=O)NN1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=QAVYOWFNXMHVEL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 277 °C None | Legacy Database |
| cas-name | 1,2-Dihydro-4-methyl-3,6-pyridazinedione None | Legacy Database |
| LogP | 0.19621999999999984 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.115 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.09859999999999 | RDKit |
