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5-Methylisoxazole-4-Carboxylic Acid
CAS: 42831-50-5 | C5H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42831-50-5
Molecular Formula:
C5H5NO3
Molecular Weight:
127.09899999999998 g/mol
Names and Synonyms:
5-Methylisoxazole-4-Carboxylic Acid
5-Methyl-4-isoxazolecarboxylic acid
4-Isoxazolecarboxylic acid, 5-methyl-
5-Methylisoxazole-4-carboxylic acid
5-Methyl-1,2-oxazole-4-carboxylic acid
Identifiers:
SMILES:
Cc1oncc1C(=O)O
InChI:
InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=NOC1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=VQBXUKGMJCPBMF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 146-147 °C None | Legacy Database |
| cas-name | 5-Methylisoxazole-4-carboxylic acid None | Legacy Database |
| LogP | 0.6812199999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.09899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.02694302 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.33 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.199299999999987 | RDKit |
