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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 Mass:
112.13 g/mol
Names and Synonyms:
4,5-Dihydro-6-Methyl-3(2H)-Pyridazinone
3(2H)-Pyridazinone, 4,5-dihydro-6-methyl-
4,5-Dihydro-6-methyl-3(2H)-pyridazinone
6-Methyl-4,5-dihydro-3(2H)-pyridazinone
NSC 14585
NSC 48103
3-Methyl-4,5-dihydro-1H-pyridazin-6-one
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)
Key Properties
Boiling Point
265-270 °C
CAS Common Chemistry
Melting Point
105 °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 | 112.13 g/mol | CAS Common Chemistry |
| 112.13199999999999 g/mol | RDKit | |
| 112.063662876 g/mol | RDKit | |
| Boiling Point | 265-270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1NN=C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VOTFXESXPPEARL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 4,5-Dihydro-6-methyl-3(2H)-pyridazinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.95 Ų | RDKit |
| LogP | 1.1126 | RDKit |
| Molar Refractivity | 32.40679999999999 | RDKit |
