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Molecule
1,2,3,4-Tetrahydro-2,4-Dioxo-5-Pyrimidinecarboxylic Acid
CAS: 23945-44-0 · C5H4N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23945-44-0
- Molecular Formula
- C5H4N2O4
- Molecular Mass
- 156.10 g/mol
Identifiers
CAS Registry Number
23945-44-0
SMILES
O=C(O)c1cnc(O)nc1O
InChI Key
ZXYAAVBXHKCJJB-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
Names and Synonyms
- 1,2,3,4-Tetrahydro-2,4-Dioxo-5-Pyrimidinecarboxylic Acid Synonym
- 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo- Synonym
- 5-Pyrimidinecarboxylic acid, 2,4-dihydroxy- Synonym
- 1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic acid Synonym
- 2,4-Dihydroxy-5-pyrimidinecarboxylic acid Synonym
- 5-Uracilcarboxylic acid Synonym
- Isoorotic acid Synonym
- 5-Carboxyuracil Synonym
- 5-Carboxy-2,4-dihydroxypyrimidine Synonym
- 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid Synonym
- NSC 1589 Synonym
- NSC 79561 Synonym
- 2,4-Dioxo-1H-pyrimidine-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.10 g/mol | CAS Common Chemistry |
| 156.097 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CNC(=O)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZXYAAVBXHKCJJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 283 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -0.4140000000000001 | RDKit |
| -0.414 | RDKit | |
| Molar Refractivity | 32.3209 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.017106608 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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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.
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MW = 156.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O4.
