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3-Methyl-2(1H)-Pyrazinone
CAS: 19838-07-4 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19838-07-4
Molecular Formula:
C5H6N2O
Molecular Weight:
110.11599999999999 g/mol
Names and Synonyms:
3-Methyl-2(1H)-Pyrazinone
3-Methyl-1H-pyrazin-2-one
3-Methyl-1,2-dihydropyrazin-2-one
3-Methylpyrazin-2-ol
2-Hydroxy-3-methylpyrazine
3-Methyl-2(1H)-pyrazinone
Pyrazinol, 3-methyl-
2(1H)-Pyrazinone, 3-methyl-
Identifiers:
SMILES:
Cc1ncc[nH]c1=O
InChI:
InChI=1S/C5H6N2O/c1-4-5(8)7-3-2-6-4/h2-3H,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 | 110.11599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.048012812 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 | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 45.75 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.07831999999999989 | RDKit |
| molecular_mass | 110.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=CN=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O/c1-4-5(8)7-3-2-6-4/h2-3H,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=LDQRWMQHTORUIY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150-152 °C None | Legacy Database |
| cas-name | 3-Methyl-2(1H)-pyrazinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.59469999999999 | RDKit |
