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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 Weight:
142.118 g/mol
Names and Synonyms:
Glycoluril
1,3,3a,4,6,6a-Hexahydroimidazo[4,5-d]imidazole-2,5-dione
Tetrahydroimidazo[4,5-d]imidazole-2,5-dione
NSC 2765
Glyoxalbiuret
Diurea glyoxalate
Acetylenediureine
Acetylenediurea
Glyoxaldiureine
Acetyleneurea
Acetylene carbamide
Tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione
Glycoluril
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.118 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.049075432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 89.24000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.3270000000000002 | RDKit |
| molecular_mass | 142.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Glycoluril None | Legacy Database |
| cas-canonical-smile | O=C1NC2NC(=O)NC2N1 None | Legacy Database |
| cas-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) None | Legacy Database |
| cas-inchi-key | InChIKey=VPVSTMAPERLKKM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 300 °C (decomp) None | Legacy Database |
| cas-name | Glycoluril None | Legacy Database |
| wikipedia-name | Glycoluril None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.975 | RDKit |
