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Molecule
Phenylhydantoin
CAS: 89-24-7 · C9H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-24-7
- Molecular Formula
- C9H8N2O2
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
89-24-7
SMILES
OC1=NC(c2ccccc2)C(O)=N1
InChI Key
NXQJDVBMMRCKQG-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13)
Names and Synonyms
- Phenylhydantoin Synonym
- 2,4-Imidazolidinedione, 5-phenyl- Synonym
- Hydantoin, 5-phenyl- Synonym
- 5-Phenyl-2,4-imidazolidinedione Synonym
- 5-Phenylhydantoin Synonym
- Phenylhydantoin Synonym
- DL-5-Phenylhydantoin Synonym
- (±)-5-Phenylhydantoin Synonym
- NSC 27302 Synonym
- NSC 40885 Synonym
- NSC 51847 Synonym
- 5-Phenylimidazoline-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.17499999999998 g/mol | RDKit | |
| 176.175 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NXQJDVBMMRCKQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C | CAS Common Chemistry |
| Name | Phenylhydantoin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 1.6118000000000001 | RDKit |
| 1.6118 | RDKit | |
| Molar Refractivity | 49.310600000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 176.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
80
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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 = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O2.
