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5-Ethyl-5-Methylhydantoin
CAS: 16820-12-5 | C6H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16820-12-5
Molecular Formula:
C6H10N2O2
Molecular Weight:
142.158 g/mol
Names and Synonyms:
5-Ethyl-5-Methylhydantoin
NSC 1020
5-Methyl-5-ethylhydantoin
5-Ethyl-5-methylhydantoin
Methylethylhydantoin
5-Ethyl-5-methyl-2,4-imidazolidinedione
Hydantoin, 5-ethyl-5-methyl-
2,4-Imidazolidinedione, 5-ethyl-5-methyl-
Identifiers:
SMILES:
CCC1(C)N=C(O)N=C1O
InChI:
InChI=1S/C6H10N2O2/c1-3-6(2)4(9)7-5(10)8-6/h3H2,1-2H3,(H2,7,8,9,10)
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
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 | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 65.18 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.0392000000000001 | RDKit |
molecular_mass | 142.16 g/mol | Legacy Database |
cas-canonical-smile | O=C1NC(=O)C(N1)(C)CC None | Legacy Database |
cas-inchi | InChI=1S/C6H10N2O2/c1-3-6(2)4(9)7-5(10)8-6/h3H2,1-2H3,(H2,7,8,9,10) None | Legacy Database |
cas-inchi-key | InChIKey=VSJRBQDMBFFHMC-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 172-173 °C None | Legacy Database |
cas-name | 5-Ethyl-5-methylhydantoin None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 38.8236 | RDKit |