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1,5,5-Trimethyl-2,4-Imidazolidinedione
CAS: 6851-81-6 | C6H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6851-81-6
Molecular Formula:
C6H10N2O2
Molecular Weight:
142.158 g/mol
Names and Synonyms:
1,5,5-Trimethyl-2,4-Imidazolidinedione
1,5,5-Trimethylimidazolidine-2,4-dione
3,4,4-Trimethyl-2,5-dioxoimidazolidine
1,5,5-Trimethylhydantoin
1,5,5-Trimethyl-2,4-imidazolidinedione
Hydantoin, 1,5,5-trimethyl-
2,4-Imidazolidinedione, 1,5,5-trimethyl-
Identifiers:
SMILES:
CN1C(=O)N=C(O)C1(C)C
InChI:
InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)C(N1C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=ZNYIPTYJBRGSSL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 161-163 °C None | Legacy Database |
| cas-name | 1,5,5-Trimethyl-2,4-imidazolidinedione None | Legacy Database |
| LogP | 0.7869000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.07422756 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 52.900000000000006 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.30180000000001 | RDKit |
