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Molecule
Alloxan
CAS: 50-71-5 · C4H2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-71-5
- Molecular Formula
- C4H2N2O4
- Molecular Mass
- 142.07 g/mol
Identifiers
CAS Registry Number
50-71-5
SMILES
O=C1N=C(O)C(=O)C(O)=N1
InChI Key
HIMXGTXNXJYFGB-UHFFFAOYSA-N
InChI
InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)
Names and Synonyms
- Alloxan Common Name
- 2,4,5,6(1H,3H)-Pyrimidinetetrone Synonym
- Alloxan Synonym
- Mesoxalylcarbamide Synonym
- Mesoxalylurea Synonym
- 2,4,5,6-Tetraoxohexahydropyrimidine Synonym
- Alloxane Synonym
- Pyrimidinetetrone Synonym
- 2,4,5,6-Pyrimidinetetrone Synonym
- NSC 7169 Synonym
- 1,3-Diazinane-2,4,5,6-tetrone Synonym
- 2-Hydroxy-1,4,5,6-tetrahydropyrimidine-4,5,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.07 g/mol | CAS Common Chemistry |
| 142.06999999999996 g/mol | RDKit | |
| Density | 1.84 g/cm³ | CAS Common Chemistry |
| 1.839 g/cm3 @ -5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alloxan | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C(=O)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HIMXGTXNXJYFGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 256 °C (decomp) | CAS Common Chemistry |
| Name | Alloxan | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.32 Ų | RDKit |
| LogP | -0.39789999999999975 | RDKit |
| -0.3979 | RDKit | |
| Molar Refractivity | 30.530599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.001456544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 142.07 g/mol; density = 1.840 g/mL. Edit any field — others recompute live.
