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Molecule
Potassium Oxonate
CAS: 2207-75-2 · C4H3KN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2207-75-2
- Molecular Formula
- C4H3KN3O4
- Molecular Mass
- 196.18 g/mol
Identifiers
CAS Registry Number
2207-75-2
SMILES
O=C(O)c1nc(O)[nH]c(=O)n1.[K]
InChI Key
IXGSVCGUTCBYTE-UHFFFAOYSA-N
InChI
InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);
Names and Synonyms
- Potassium Oxonate Common Name
- 1,3,5-Triazine-2-carboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-, potassium salt (1:1) Synonym
- Allantoxanic acid, monopotassium salt Synonym
- 1,3,5-Triazine-2-carboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-, monopotassium salt Synonym
- Allantoxanic acid, potassium salt Synonym
- Potassium azaorotate Synonym
- Potassium 2,6-dihydroxytriazinecarboxylate Synonym
- Potassium oxonate Synonym
- Potassium otastat Synonym
- Oteracil potassium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.18 g/mol | CAS Common Chemistry |
| 196.183 g/mol | RDKit | |
| 197.191 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C1N=C(NC(=O)N1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=IXGSVCGUTCBYTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Potassium oxonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.17 Ų | RDKit |
| 111.32 Ų | chempirical lib | |
| LogP | -1.8121000000000005 | RDKit |
| -1.8121 | RDKit | |
| -1.75 | chempirical lib | |
| Molar Refractivity | 37.03079999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.976062256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 196.18 g/mol. Edit any field — others recompute live.
