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Molecule
5-Nitrobarbituric Acid
CAS: 480-68-2 · C4H3N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480-68-2
- Molecular Formula
- C4H3N3O5
- Molecular Mass
- 173.08 g/mol
Identifiers
CAS Registry Number
480-68-2
SMILES
O=C1N=C(O)C([N+](=O)[O-])C(O)=N1
InChI Key
ABICJYZKIYUWEE-UHFFFAOYSA-N
InChI
InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)
Names and Synonyms
- 5-Nitrobarbituric Acid Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-nitro- Synonym
- Barbituric acid, 5-nitro- Synonym
- Dilituric acid Synonym
- 5-Nitro-2,4,6(1H,3H,5H)-pyrimidinetrione Synonym
- 5-Nitrobarbituric acid Synonym
- 5-Nitro-6-hydroxyuracil Synonym
- 2,4,6-Trihydroxy-5-nitropyrimidine Synonym
- 5-Nitro-2,4,6-pyrimidinetriol Synonym
- 5-Nitro-2,4,6-trihydroxypyrimidine Synonym
- 6-Hydroxy-5-nitro-2,4(1H,3H)-pyrimidinedione Synonym
- NSC 5071 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.08 g/mol | CAS Common Chemistry |
| 173.08399999999997 g/mol | RDKit | |
| 173.084 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(C(=O)N1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ABICJYZKIYUWEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180.5 °C | CAS Common Chemistry |
| Name | 5-Nitrobarbituric acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 125.39 Ų | RDKit |
| 120.55 Ų | chempirical lib | |
| LogP | -0.32169999999999993 | RDKit |
| -0.3217 | RDKit | |
| Molar Refractivity | 36.306000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 173.007270196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 173.08 g/mol. Edit any field — others recompute live.
