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Molecule
Ebselen
CAS: 60940-34-3 · C13H9NOSe
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60940-34-3
- Molecular Formula
- C13H9NOSe
- Molecular Mass
- 274.181 g/mol
Identifiers
CAS Registry Number
60940-34-3
SMILES
O=c1c2ccccc2[se]n1-c1ccccc1
InChI Key
DYEFUKCXAQOFHX-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
Names and Synonyms
- Ebselen Common Name
- 1,2-Benzisoselenazol-3(2H)-one, 2-phenyl- Synonym
- 2-Phenyl-1,2-benzisoselenazol-3(2H)-one Synonym
- PZ 51 Synonym
- Ebselen Synonym
- 2-Phenyl-1,2-benzoisoselenazol-3(2H)-one Synonym
- NSC 639762 Synonym
- Lopac E 3520 Synonym
- CCG-39161 Synonym
- DR 3305 Synonym
- SPI 1005 Synonym
- 2-Phenyl-1,2-benzoselenazol-3-one Synonym
- 2-Phenylbenzo[d][1,2]selenazol-3(2H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Ebselen | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2[Se]N1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=DYEFUKCXAQOFHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Ebselen | CAS Common Chemistry |
| Molecular Mass | 274.181 g/mol | RDKit |
| 274.984935208 g/mol | RDKit | |
| 275.189 g/mol | chempirical lib | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| 20.08 Ų | chempirical lib | |
| LogP | 2.0477 | RDKit |
| Molar Refractivity | 66.48500000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 274.18 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 274.18 g/mol. Edit any field — others recompute live.
