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Molecule
4-Methoxypyridazine
CAS: 20733-11-3 · C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20733-11-3
- Molecular Formula
- C5H6N2O
- Molecular Mass
- 110.12 g/mol
Identifiers
CAS Registry Number
20733-11-3
SMILES
COc1ccnnc1
InChI Key
NSGNREBTEFKPIL-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c1-8-5-2-3-6-7-4-5/h2-4H,1H3
Names and Synonyms
- 4-Methoxypyridazine Synonym
- Pyridazine, 4-methoxy- Synonym
- 4-Methoxypyridazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| 110.116 g/mol | RDKit | |
| Canonical SMILES | N=1N=CC(OC)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O/c1-8-5-2-3-6-7-4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NSGNREBTEFKPIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-44 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 4-Methoxypyridazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| 35.01 Ų | RDKit | |
| 33.95 Ų | chempirical lib | |
| LogP | 0.48519999999999985 | RDKit |
| 0.4852 | RDKit | |
| Molar Refractivity | 28.58399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 110.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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
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MW = 110.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O.
