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Tetraacetylglycoluril
CAS: 10543-60-9 | C12H14N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10543-60-9
Molecular Formula:
C12H14N4O6
Molecular Mass:
310.27 g/mol
Names and Synonyms:
Tetraacetylglycoluril
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, 1,3,4,6-tetraacetyltetrahydro-
Glycoluril, 1,3,4,6-tetraacetyl-
1,3,4,6-Tetraacetyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione
1,3,4,6-Tetraacetylglycoluril
Tetraacetylglycoluril
Tetraacetylglyclouril
N,N′,N′′,N′′′Tetraacetylglycoluril
1,3,4,6-Tetraacetyl-tetrahydro-imidazo[4,5-d]imidazole-2,5-dione
1,3,4,6-Tetraacetyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
Identifiers:
SMILES:
CC(=O)N1C(=O)N(C(C)=O)C2C1N(C(C)=O)C(=O)N2C(C)=O
InChI:
InChI=1S/C12H14N4O6/c1-5(17)13-9-10(15(7(3)19)11(13)21)16(8(4)20)12(22)14(9)6(2)18/h9-10H,1-4H3
Key Properties
Melting Point
234-238 °C (decomp)
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 | 310.27 g/mol | CAS Common Chemistry |
| 310.2660000000001 g/mol | RDKit | |
| 310.091334168 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(=O)C)C2N(C(=O)N(C(=O)C)C2N1C(=O)C)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N4O6/c1-5(17)13-9-10(15(7(3)19)11(13)21)16(8(4)20)12(22)14(9)6(2)18/h9-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KIHGYZTVBURVBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234-238 °C (decomp) | CAS Common Chemistry |
| Name | Tetraacetylglycoluril | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.38 Ų | RDKit |
| LogP | -0.7001999999999995 | RDKit |
| Molar Refractivity | 68.44800000000002 | RDKit |
