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Molecule
1,3-Dichloro-5-Ethyl-5-Methylhydantoin
CAS: 89415-87-2 · C6H8Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89415-87-2
- Molecular Formula
- C6H8Cl2N2O2
- Molecular Mass
- 211.05 g/mol
Identifiers
CAS Registry Number
89415-87-2
SMILES
CCC1(C)C(=O)N(Cl)C(=O)N1Cl
InChI Key
OFTZZDZZNXTWFO-UHFFFAOYSA-N
InChI
InChI=1S/C6H8Cl2N2O2/c1-3-6(2)4(11)9(7)5(12)10(6)8/h3H2,1-2H3
Names and Synonyms
- 1,3-Dichloro-5-Ethyl-5-Methylhydantoin Synonym
- 2,4-Imidazolidinedione, 1,3-dichloro-5-ethyl-5-methyl- Synonym
- Hydantoin, 1,3-dichloro-5-ethyl-5-methyl- Synonym
- 1,3-Dichloro-5-ethyl-5-methyl-2,4-imidazolidinedione Synonym
- 1,3-Dichloro-5-ethyl-5-methylhydantoin Synonym
- DCMEH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.05 g/mol | CAS Common Chemistry |
| 211.04799999999997 g/mol | RDKit | |
| 211.048 g/mol | RDKit | |
| 211.042 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(Cl)C(=O)C(N1Cl)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8Cl2N2O2/c1-3-6(2)4(11)9(7)5(12)10(6)8/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFTZZDZZNXTWFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-63 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-5-ethyl-5-methylhydantoin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| 40.16 Ų | chempirical lib | |
| LogP | 1.7269 | RDKit |
| 1.58 | chempirical lib | |
| Molar Refractivity | 44.48300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 209.996282856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 211.05 g/mol. Edit any field — others recompute live.
