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Molecule
Pemoline
CAS: 2152-34-3 · C9H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2152-34-3
- Molecular Formula
- C9H8N2O2
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
2152-34-3
SMILES
N=C1N=C(O)C(c2ccccc2)O1
InChI Key
NRNCYVBFPDDJNE-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)
Names and Synonyms
- Pemoline Synonym
- 4(5H)-Oxazolone, 2-amino-5-phenyl- Synonym
- 2-Oxazolin-4-one, 2-amino-5-phenyl- Synonym
- 4-Oxazolidinone, 2-imino-5-phenyl- Synonym
- 2-Amino-5-phenyl-4(5H)-oxazolone Synonym
- Azoxodone Synonym
- 2-Imino-5-phenyl-4-oxazolidinone Synonym
- Kethamed Synonym
- Okodon Synonym
- Pemoline Synonym
- 5-Phenyl-2-imino-4-oxooxazolidine Synonym
- Tradon Synonym
- Tradone Synonym
- Pemolin Synonym
- Pondex Synonym
- 5-Phenyl-2-iminooxazolidin-4-one Synonym
- 2-Imino-4-oxo-5-phenyloxazolidine Synonym
- 2-Amino-5-phenyl-2-oxazolin-4-one Synonym
- 2-Imino-4-keto-5-phenyltetrahydrooxazole Synonym
- Pheniminooxazolidinone Synonym
- Phenoxazole Synonym
- Phenylisohydantoin Synonym
- Phenylpseudohydantoin Synonym
- LA 956 Synonym
- Yh 1 Synonym
- PIO Synonym
- Azoksodon Synonym
- Dantromin Synonym
- Azoxodon Synonym
- Centramin Synonym
- Deltamin Synonym
- Stimul Synonym
- Ronyl Synonym
- Hyton Synonym
- Sistra Synonym
- Pioxol Synonym
- Stimulol Synonym
- Sigmadyn Synonym
- NSC 25159 Synonym
- Hyton Asa Synonym
- Nitan Synonym
- Volital Synonym
- Deltamine Synonym
- Senior Synonym
- NSC 169499 Synonym
- 2-Amino-5-phenyl-1,3-oxazol-4(5H)-one Synonym
- Fenoxazol Synonym
- 2-Amino-5-phenyl-4-oxazolone 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=C1N=C(OC1C=2C=CC=CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NRNCYVBFPDDJNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 256 °C (decomp) | CAS Common Chemistry |
| Name | Pemoline | 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 | 65.67 Ų | RDKit |
| LogP | 1.64917 | RDKit |
| 1.6492 | RDKit | |
| Molar Refractivity | 48.058500000000016 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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.
