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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
Names and Synonyms:
5-Nitrobarbituric Acid
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-nitro-
Barbituric acid, 5-nitro-
Dilituric acid
5-Nitro-2,4,6(1H,3H,5H)-pyrimidinetrione
5-Nitrobarbituric acid
5-Nitro-6-hydroxyuracil
2,4,6-Trihydroxy-5-nitropyrimidine
5-Nitro-2,4,6-pyrimidinetriol
5-Nitro-2,4,6-trihydroxypyrimidine
6-Hydroxy-5-nitro-2,4(1H,3H)-pyrimidinedione
NSC 5071
Identifiers:
SMILES:
O=C1N=C(O)C([N+](=O)[O-])C(O)=N1
InChI:
InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)
Key Properties
Melting Point
180.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.08 g/mol | CAS Common Chemistry |
| 173.08399999999997 g/mol | RDKit | |
| 173.007270196 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 |
| LogP | -0.32169999999999993 | RDKit |
| Molar Refractivity | 36.306000000000004 | RDKit |
