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Molecule
(±)-Mephenytoin
CAS: 50-12-4 · C12H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-12-4
- Molecular Formula
- C12H14N2O2
- Molecular Mass
- 218.26 g/mol
Identifiers
CAS Registry Number
50-12-4
SMILES
CCC1(c2ccccc2)N=C(O)N(C)C1=O
InChI Key
GMHKMTDVRCWUDX-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)
Names and Synonyms
- (±)-Mephenytoin Common Name
- 2,4-Imidazolidinedione, 5-ethyl-3-methyl-5-phenyl- Synonym
- Hydantoin, 5-ethyl-3-methyl-5-phenyl- Synonym
- 5-Ethyl-3-methyl-5-phenyl-2,4-imidazolidinedione Synonym
- 5-Ethyl-3-methyl-5-phenylhydantoin Synonym
- 5-Ethyl-3-methyl-5-phenyl-2,4(3H,5H)-imidazoledione Synonym
- 5-Ethyl-3-methyl-5-phenylimidazolidin-2,4-dione Synonym
- Insulton Synonym
- Mephenytoin Synonym
- Mesantoin Synonym
- Mesontoin Synonym
- Methoin Synonym
- 3-Methyl-5-ethyl-5-phenylhydantoin Synonym
- Phenantoin Synonym
- Phenylethylmethylhydantoin Synonym
- Triantoin Synonym
- Epilan Synonym
- Sacerno Synonym
- 3-Methyl-5-ethyl-5-phenyl-2,4-imidazolidinedione Synonym
- Methylphenetoin Synonym
- Epiazin Synonym
- Metydan Synonym
- Sedantoin Synonym
- Fenantoin Synonym
- (±)-Mephenytoin Synonym
- (±)-5-Ethyl-3-methyl-5-phenylhydantoin Synonym
- (±)-Mesantoin Synonym
- DL-Mephenytoin Synonym
- Gerot-Epilan Synonym
- Sedantional Synonym
- Mesdontoin Synonym
- 3-Ethylnirvanol Synonym
- NSC 34652 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.26 g/mol | CAS Common Chemistry |
| 218.25599999999994 g/mol | RDKit | |
| 218.256 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(C=2C=CC=CC2)(C(=O)N1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GMHKMTDVRCWUDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | (±)-Mephenytoin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.900000000000006 Ų | RDKit |
| 52.9 Ų | RDKit | |
| 52.67 Ų | chempirical lib | |
| LogP | 1.6779000000000002 | RDKit |
| 1.6779 | RDKit | |
| Molar Refractivity | 61.244800000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 218.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 218.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14N2O2.
