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Molecule
Tetraacetylglycoluril
CAS: 10543-60-9 · C12H14N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10543-60-9
- Molecular Formula
- C12H14N4O6
- Molecular Mass
- 310.27 g/mol
Identifiers
CAS Registry Number
10543-60-9
SMILES
CC(=O)N1C(=O)N(C(C)=O)C2C1N(C(C)=O)C(=O)N2C(C)=O
InChI Key
KIHGYZTVBURVBA-UHFFFAOYSA-N
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
Names and Synonyms
- Tetraacetylglycoluril Synonym
- Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, 1,3,4,6-tetraacetyltetrahydro- Synonym
- Glycoluril, 1,3,4,6-tetraacetyl- Synonym
- 1,3,4,6-Tetraacetyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione Synonym
- 1,3,4,6-Tetraacetylglycoluril Synonym
- Tetraacetylglycoluril Synonym
- Tetraacetylglyclouril Synonym
- N,N′,N′′,N′′′Tetraacetylglycoluril Synonym
- 1,3,4,6-Tetraacetyl-tetrahydro-imidazo[4,5-d]imidazole-2,5-dione Synonym
- 1,3,4,6-Tetraacetyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.27 g/mol | CAS Common Chemistry |
| 310.2660000000001 g/mol | RDKit | |
| 310.266 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 |
| 114.46 Ų | chempirical lib | |
| LogP | -0.7001999999999995 | RDKit |
| -0.7002 | RDKit | |
| Molar Refractivity | 68.44800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 310.091334168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 310.27 g/mol. Edit any field — others recompute live.
