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6-Methyl-3(2H)-Pyridazinone
CAS: 13327-27-0 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13327-27-0
Molecular Formula:
C5H6N2O
Molecular Weight:
110.11600000000001 g/mol
Names and Synonyms:
6-Methyl-3(2H)-Pyridazinone
3(2H)-Pyridazinone, 6-methyl-
6-Methyl-3(2H)-pyridazinone
3-Hydroxy-6-methylpyridazine
6-Methyl-3-pyridazinone
4-Methyl-5,6-diaza-2,4-cyclohexadien-1-one
NSC 10841
NSC 17180
6-Methyl-2H-pyridazin-3-one
6-Methyl-2H-pyridazine-3-one
6-Methylpyridazin-3-ol
3-Methyl-1H-pyridazin-6-one
Identifiers:
SMILES:
Cc1ccc(O)nn1
InChI:
InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)
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 | 110.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=CC(=NN1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=QZWIXLPWMGHDDD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 138 °C None | Legacy Database |
| cas-name | 6-Methyl-3(2H)-pyridazinone None | Legacy Database |
| LogP | 0.4906199999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.11600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 46.010000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.43379999999999 | RDKit |
