Back to Search
Molecule
Phenytoin
CAS: 57-41-0 · C15H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-41-0
- Molecular Formula
- C15H12N2O2
- Molecular Mass
- 252.27 g/mol
Identifiers
CAS Registry Number
57-41-0
SMILES
OC1=NC(c2ccccc2)(c2ccccc2)C(O)=N1
InChI Key
CXOFVDLJLONNDW-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
Names and Synonyms
- Phenytoin Synonym
- 2,4-Imidazolidinedione, 5,5-diphenyl- Synonym
- Hydantoin, 5,5-diphenyl- Synonym
- 5,5-Diphenyl-2,4-imidazolidinedione Synonym
- Denyl Synonym
- Dihycon Synonym
- Di-Lan Synonym
- Dintoina Synonym
- Diphantoin Synonym
- Diphedan Synonym
- Diphenylhydantoin Synonym
- DPH Synonym
- Hidantal Synonym
- Lepitoin Synonym
- Phenytoin Synonym
- Sodanton Synonym
- Zentropil Synonym
- Aleviatin Synonym
- Di-Hydan Synonym
- Dilabid Synonym
- Phenytoine Synonym
- 5,5-Diphenylhydantoin Synonym
- Diphenylan Synonym
- Lehydan Synonym
- Hydantol Synonym
- Ekko Synonym
- NSC 8722 Synonym
- Diphenat Synonym
- 5,5-Diphenyl-1H-imidazolidine-2,4-dione Synonym
- Phenytek Synonym
- 5,5-Diphenylimidazoline-2,4-dione Synonym
- Phenytoinum Synonym
- Phenytin Synonym
- Ipanten Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.27 g/mol | CAS Common Chemistry |
| 252.273 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.26 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1NC(=O)C(N1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286 °C | CAS Common Chemistry |
| Name | Phenytoin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 2.8143000000000002 | RDKit |
| 2.8143 | RDKit | |
| Molar Refractivity | 73.79160000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 252.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 252.27 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
