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Molecule
4-Pyrimidinecarboxylic Acid, 1,2,3,6-Tetrahydro-2,6-Dioxo-, Zinc Salt (2:1)
CAS: 68399-76-8 · C5H4N2O4Zn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68399-76-8
- Molecular Formula
- C5H4N2O4Zn
- Molecular Mass
- 221.49 g/mol
Identifiers
CAS Registry Number
68399-76-8
SMILES
O=C(O)c1cc(O)nc(O)n1.[Zn]
InChI Key
GSCDMEHILVOYGH-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O4.Zn/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);
Names and Synonyms
- 4-Pyrimidinecarboxylic Acid, 1,2,3,6-Tetrahydro-2,6-Dioxo-, Zinc Salt (2:1) Systematic Name
- 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, zinc salt (2:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.49 g/mol | CAS Common Chemistry |
| 221.48700000000002 g/mol | RDKit | |
| 221.487 g/mol | RDKit | |
| 223.493 g/mol | chempirical lib | |
| Canonical SMILES | [Zn].O=C1C=C(NC(=O)N1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O4.Zn/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11); | CAS Common Chemistry |
| InChI Key | InChIKey=GSCDMEHILVOYGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, zinc salt (2:1) | 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 | 103.54 Ų | RDKit |
| 102.48 Ų | chempirical lib | |
| LogP | -0.4165000000000001 | RDKit |
| -0.4165 | RDKit | |
| Molar Refractivity | 32.320899999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.946248808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 221.49 g/mol. Edit any field — others recompute live.
