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Glycoluril
CAS: 496-46-8 | C4H6N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-46-8
Molecular Formula:
C4H6N4O2
Molecular Mass:
142.12 g/mol
Names and Synonyms:
Glycoluril
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-
Glycoluril
Tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione
Acetylene carbamide
Acetyleneurea
Glyoxaldiureine
Acetylenediurea
Acetylenediureine
Diurea glyoxalate
Glyoxalbiuret
NSC 2765
Tetrahydroimidazo[4,5-d]imidazole-2,5-dione
1,3,3a,4,6,6a-Hexahydroimidazo[4,5-d]imidazole-2,5-dione
Identifiers:
SMILES:
OC1=NC2N=C(O)NC2N1
InChI:
InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)
Key Properties
Melting Point
300 °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 | 142.12 g/mol | CAS Common Chemistry |
| 142.118 g/mol | RDKit | |
| 142.049075432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glycoluril | CAS Common Chemistry |
| Canonical SMILES | O=C1NC2NC(=O)NC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VPVSTMAPERLKKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | Glycoluril | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.24000000000001 Ų | RDKit |
| LogP | -1.3270000000000002 | RDKit |
| Molar Refractivity | 33.975 | RDKit |
