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Dimethylhydantoin
CAS: 77-71-4 | C5H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-71-4
Molecular Formula:
C5H8N2O2
Molecular Weight:
128.131 g/mol
Names and Synonyms:
Dimethylhydantoin
2,4-Imidazolidinedione, 5,5-dimethyl-
Hydantoin, 5,5-dimethyl-
5,5-Dimethyl-2,4-imidazolidinedione
5,5-Dimethylhydantoin
Dimethylhydantoin
DM Hydantoin
Dantoin DMH
DMH
Dantoin 736
4,4-Dimethyl-2,5-dioxoimidazolidine
NSC 8652
Fennosurf 300
Identifiers:
SMILES:
CC1(C)N=C(O)N=C1O
InChI:
InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)
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 |
|---|---|---|
| cas-canonical-smile | O=C1NC(=O)C(N1)(C)C None | Legacy Database |
| LogP | 0.6491 | RDKit |
| molecular_mass | 128.13 g/mol | Legacy Database |
| density | 1.26 g/cm³ | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=YIROYDNZEPTFOL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 178 °C None | Legacy Database |
| cas-name | Dimethylhydantoin None | Legacy Database |
| cas-density | 1.261 g/cm3 None | Legacy Database |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.18 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.20659999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
