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Molecule
Dimethylhydantoin
CAS: 77-71-4 · C5H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-71-4
- Molecular Formula
- C5H8N2O2
- Molecular Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
77-71-4
SMILES
CC1(C)N=C(O)N=C1O
InChI Key
YIROYDNZEPTFOL-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)
Names and Synonyms
- Dimethylhydantoin Synonym
- 2,4-Imidazolidinedione, 5,5-dimethyl- Synonym
- Hydantoin, 5,5-dimethyl- Synonym
- 5,5-Dimethyl-2,4-imidazolidinedione Synonym
- 5,5-Dimethylhydantoin Synonym
- Dimethylhydantoin Synonym
- DM Hydantoin Synonym
- Dantoin DMH Synonym
- DMH Synonym
- Dantoin 736 Synonym
- 4,4-Dimethyl-2,5-dioxoimidazolidine Synonym
- NSC 8652 Synonym
- Fennosurf 300 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.131 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.261 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1NC(=O)C(N1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YIROYDNZEPTFOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Dimethylhydantoin | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.6491 | RDKit |
| Molar Refractivity | 34.20659999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 128.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 128.13 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2O2.
