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Molecule
Violuric Acid
CAS: 87-39-8 · C4H3N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-39-8
- Molecular Formula
- C4H3N3O4
- Molecular Mass
- 157.08 g/mol
Identifiers
CAS Registry Number
87-39-8
SMILES
O=C1N=C(O)C(=NO)C(O)=N1
InChI Key
JMUJZTASUDOAGC-UHFFFAOYSA-N
InChI
InChI=1S/C4H3N3O4/c8-2-1(7-11)3(9)6-4(10)5-2/h11H,(H2,5,6,8,9,10)
Names and Synonyms
- Violuric Acid Common Name
- 2,4,5,6(1H,3H)-Pyrimidinetetrone, 5-oxime Synonym
- Violuric acid Synonym
- Alloxan, 5-oxime Synonym
- 5-Isonitrosobarbituric acid Synonym
- 5-(Hydroxyimino)barbituric acid Synonym
- NSC 56338 Synonym
- VLA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.08 g/mol | CAS Common Chemistry |
| 157.08499999999998 g/mol | RDKit | |
| 157.085 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Violuric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C(=NO)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N3O4/c8-2-1(7-11)3(9)6-4(10)5-2/h11H,(H2,5,6,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JMUJZTASUDOAGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203.5 °C (decomp) | CAS Common Chemistry |
| Name | Violuric acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.84 Ų | RDKit |
| LogP | -0.1367999999999998 | RDKit |
| -0.1368 | RDKit | |
| Molar Refractivity | 34.7451 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.012355576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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 = 157.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H3N3O4.
