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4,5-Dihydro-6-Methyl-3(2H)-Pyridazinone
CAS: 5157-08-4 | C5H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5157-08-4
Molecular Formula:
C5H8N2O
Molecular Weight:
112.13199999999999 g/mol
Names and Synonyms:
4,5-Dihydro-6-Methyl-3(2H)-Pyridazinone
3-Methyl-4,5-dihydro-1H-pyridazin-6-one
NSC 48103
NSC 14585
6-Methyl-4,5-dihydro-3(2H)-pyridazinone
4,5-Dihydro-6-methyl-3(2H)-pyridazinone
3(2H)-Pyridazinone, 4,5-dihydro-6-methyl-
Identifiers:
SMILES:
CC1=NN=C(O)CC1
InChI:
InChI=1S/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.13199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.95 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1126 | RDKit |
| molecular_mass | 112.13 g/mol | Legacy Database |
| cas-boiling-point | 265-270 °C None | Legacy Database |
| cas-canonical-smile | O=C1NN=C(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=VOTFXESXPPEARL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 105 °C None | Legacy Database |
| cas-name | 4,5-Dihydro-6-methyl-3(2H)-pyridazinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.40679999999999 | RDKit |
