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Molecule
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
Identifiers
CAS Registry Number
496-46-8
SMILES
OC1=NC2N=C(O)NC2N1
InChI Key
VPVSTMAPERLKKM-UHFFFAOYSA-N
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)
Names and Synonyms
- Glycoluril Common Name
- Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro- Synonym
- Glycoluril Synonym
- Tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione Synonym
- Acetylene carbamide Synonym
- Acetyleneurea Synonym
- Glyoxaldiureine Synonym
- Acetylenediurea Synonym
- Acetylenediureine Synonym
- Diurea glyoxalate Synonym
- Glyoxalbiuret Synonym
- NSC 2765 Synonym
- Tetrahydroimidazo[4,5-d]imidazole-2,5-dione Synonym
- 1,3,3a,4,6,6a-Hexahydroimidazo[4,5-d]imidazole-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.12 g/mol | CAS Common Chemistry |
| 142.118 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 |
| 89.24 Ų | RDKit | |
| LogP | -1.3270000000000002 | RDKit |
| -1.327 | RDKit | |
| -1.3 | chempirical lib | |
| Molar Refractivity | 33.975 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 142.049075432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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140
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| Shift (ppm) | DEPT | Assignment |
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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 = 142.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N4O2.
