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3(2H)-Pyridazinone
CAS: 504-30-3 | C4H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
504-30-3
Molecular Formula:
C4H4N2O
Molecular Weight:
96.08900000000001 g/mol
Names and Synonyms:
3(2H)-Pyridazinone
Synonym
3(2H)-Pyridazinone
Synonym
3-Pyridazinone
Synonym
3-Pyridazinol
Synonym
6-Pyridazinone
Synonym
3-Hydroxypyridazine
Synonym
2H-Pyridazin-3-one
Synonym
NSC 21411
Synonym
3-Oxo-2,3-dihydropyridazine
Synonym
2,3-Dihydropyridazin-3-one
Synonym
1H-Pyridazin-6-one
Synonym
Identifiers:
SMILES:
Oc1cccnn1
InChI:
InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
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 | 96.09 g/mol | Legacy Database |
| density | 1.48 g/cm³ | Legacy Database |
| cas-boiling-point | 143 °C @ Press: 19 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C=CC=NN1 None | Legacy Database |
| cas-density | 1.478 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=AAILEWXSEQLMNI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 37 °C None | Legacy Database |
| cas-name | 3(2H)-Pyridazinone None | Legacy Database |
| LogP | 0.18219999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.08900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.032362748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 23.696799999999996 | RDKit |