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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 Mass:
129.08 g/mol
Names and Synonyms:
4-Amino-1,2,5-Oxadiazole-3-Carboxylic Acid
1,2,5-Oxadiazole-3-carboxylic acid, 4-amino-
Furazancarboxylic acid, amino-
4-Amino-1,2,5-oxadiazole-3-carboxylic acid
4-Amino-3-furazancarboxylic acid
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)
Key Properties
Melting Point
216-217 °C @ Solvent: Water
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.08 g/mol | CAS Common Chemistry |
| 129.075 g/mol | RDKit | |
| 129.017440956 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NON=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3O3/c4-2-1(3(7)8)5-9-6-2/h(H2,4,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YOXIXLVJYMCCIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-217 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Amino-1,2,5-oxadiazole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.24 Ų | RDKit |
| LogP | -0.6500000000000004 | RDKit |
| Molar Refractivity | 25.6697 | RDKit |
