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Molecule
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 Mass
- 142.16 g/mol
Identifiers
CAS Registry Number
6851-81-6
SMILES
CN1C(=O)N=C(O)C1(C)C
InChI Key
ZNYIPTYJBRGSSL-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10)
Names and Synonyms
- 1,5,5-Trimethyl-2,4-Imidazolidinedione Systematic Name
- 2,4-Imidazolidinedione, 1,5,5-trimethyl- Synonym
- Hydantoin, 1,5,5-trimethyl- Synonym
- 1,5,5-Trimethyl-2,4-imidazolidinedione Synonym
- 1,5,5-Trimethylhydantoin Synonym
- 3,4,4-Trimethyl-2,5-dioxoimidazolidine Synonym
- 1,5,5-Trimethylimidazolidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.16 g/mol | CAS Common Chemistry |
| 142.158 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N1C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZNYIPTYJBRGSSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-163 °C | CAS Common Chemistry |
| Name | 1,5,5-Trimethyl-2,4-imidazolidinedione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.900000000000006 Ų | RDKit |
| 52.9 Ų | RDKit | |
| 52.67 Ų | chempirical lib | |
| LogP | 0.7869000000000002 | RDKit |
| 0.7869 | RDKit | |
| Molar Refractivity | 37.30180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 142.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O2.
