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4-Amino-1,2,5-Oxadiazole-3-Carboxylic Acid
CAS: 78350-50-2 | C3H3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78350-50-2
Molecular Formula:
C3H3N3O3
Molecular Weight:
129.075 g/mol
Names and Synonyms:
4-Amino-1,2,5-Oxadiazole-3-Carboxylic Acid
4-Amino-3-furazancarboxylic acid
4-Amino-1,2,5-oxadiazole-3-carboxylic acid
Furazancarboxylic acid, amino-
1,2,5-Oxadiazole-3-carboxylic acid, 4-amino-
Identifiers:
SMILES:
Nc1nonc1C(=O)O
InChI:
InChI=1S/C3H3N3O3/c4-2-1(3(7)8)5-9-6-2/h(H2,4,6)(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 | 129.08 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=NON=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C3H3N3O3/c4-2-1(3(7)8)5-9-6-2/h(H2,4,6)(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=YOXIXLVJYMCCIB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 216-217 °C @ Solvent: Water None | Legacy Database |
| cas-name | 4-Amino-1,2,5-oxadiazole-3-carboxylic acid None | Legacy Database |
| LogP | -0.6500000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.075 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.017440956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 102.24 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.6697 | RDKit |
