Back to Search
Molecule
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
Identifiers
CAS Registry Number
5754-18-7
SMILES
Cc1cc(O)nnc1O
InChI Key
QAVYOWFNXMHVEL-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)
Names and Synonyms
- 1,2-Dihydro-4-Methyl-3,6-Pyridazinedione Systematic Name
- 3,6-Pyridazinedione, 1,2-dihydro-4-methyl- Synonym
- 1,2-Dihydro-4-methyl-3,6-pyridazinedione Synonym
- 2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)- Synonym
- 3,6-Dihydroxy-4-methylpyridazine Synonym
- NSC 48830 Synonym
- NSC 58527 Synonym
- 4-Methyl-3,6-pyridazinediol Synonym
- 4-Methyl-3,6-pyridazin-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.115 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 |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.19621999999999984 | RDKit |
| 0.1962 | RDKit | |
| Molar Refractivity | 30.09859999999999 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
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.
External Resources
Convert
Quick conversion
MW = 126.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O2.
1-Methyl-1H-Imidazole-2-Carboxylic Acid
CAS 20485-43-2
1H-Imidazole-1-acetic acid
CAS 22884-10-2
2-Furancarboxylic acid, hydrazide
CAS 3326-71-4
5-Methyl-1H-Pyrazole-3-Carboxylic Acid
CAS 402-61-9
4,6(1H,5H)-Pyrimidinedione, 2-methyl-
CAS 40497-30-1
3,6-Pyridazinedione, 1,2-dihydro-1-methyl-
CAS 5436-01-1
