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Molecule
1,3,4-Oxadiazole-2-Carboxylic Acid, 5-Methyl-, Potassium Salt (1:1)
CAS: 888504-28-7 · C4H4KN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 888504-28-7
- Molecular Formula
- C4H4KN2O3
- Molecular Mass
- 167.19 g/mol
Identifiers
CAS Registry Number
888504-28-7
SMILES
Cc1nnc(C(=O)O)o1.[K]
InChI Key
PYKIGFHZXPMVQL-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8);
Names and Synonyms
- 1,3,4-Oxadiazole-2-Carboxylic Acid, 5-Methyl-, Potassium Salt (1:1) Systematic Name
- 1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, potassium salt (1:1) Synonym
- 1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, potassium salt Synonym
- 5-methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt Synonym
- Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate Synonym
- 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.19 g/mol | CAS Common Chemistry |
| 167.185 g/mol | RDKit | |
| 168.193 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)C1=NN=C(O1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=PYKIGFHZXPMVQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258.3 °C (decomp) | CAS Common Chemistry |
| Name | 1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.22 Ų | RDKit |
| 71.25 Ų | chempirical lib | |
| LogP | -0.30458 | RDKit |
| -0.3046 | RDKit | |
| Molar Refractivity | 31.74829999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 166.985898668 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 167.19 g/mol. Edit any field — others recompute live.
