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3-Methylpyridazine
CAS: 1632-76-4 | C5H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1632-76-4
Molecular Formula:
C5H6N2
Molecular Weight:
94.11700000000002 g/mol
Names and Synonyms:
3-Methylpyridazine
Common Name
3-Methyl-1,2-diazine
Synonym
3-Methylpyridazine
Synonym
NSC 96966
Synonym
Pyridazine, 3-methyl-
Synonym
Identifiers:
SMILES:
Cc1cccnn1
InChI:
InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3
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 | 94.12 g/mol | Legacy Database |
| cas-boiling-point | 214 °C None | Legacy Database |
| cas-canonical-smile | N=1N=C(C=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MXDRPNGTQDRKQM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methylpyridazine None | Legacy Database |
| LogP | 0.7850199999999999 | RDKit |
| cas-melting-point | 184 °C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.11700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 25.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.76899999999999 | RDKit |