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Molecule
2,5-Cyclohexadiene-1,4-Dione 1,4-Bis(O-Benzoyloxime)
CAS: 120-52-5 · C20H14N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-52-5
- Molecular Formula
- C20H14N2O4
- Molecular Mass
- 346.34 g/mol
Identifiers
CAS Registry Number
120-52-5
SMILES
O=C(ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1)c1ccccc1
InChI Key
WMVSVUVZSYRWIY-UHFFFAOYSA-N
InChI
InChI=1S/C20H14N2O4/c23-19(15-7-3-1-4-8-15)25-21-17-11-13-18(14-12-17)22-26-20(24)16-9-5-2-6-10-16/h1-14H
Names and Synonyms
- 2,5-Cyclohexadiene-1,4-Dione 1,4-Bis(O-Benzoyloxime) Systematic Name
- 2,5-Cyclohexadiene-1,4-dione, 1,4-bis(O-benzoyloxime) Synonym
- p-Benzoquinone, bis(O-benzoyloxime) Synonym
- 2,5-Cyclohexadiene-1,4-dione, bis(O-benzoyloxime) Synonym
- 2,5-Cyclohexadiene-1,4-dione 1,4-bis(O-benzoyloxime) Synonym
- Dibenzoyl-p-benzoquinone dioxime Synonym
- p-Dibenzoylquinone dioxime Synonym
- Dibenzoyl-p-quinone dioxime Synonym
- Quinone dioxime dibenzoate Synonym
- p-Benzoquinone dioxime dibenzoate Synonym
- p-Quinone dioxime dibenzoate Synonym
- Dibenzo G-M-F Synonym
- Rhenocure BQ Synonym
- 1,4-Bis(benzoyloxyimino)cyclohexa-2,5-diene Synonym
- Benzoquinone dioxime dibenzoate Synonym
- Vulnoc DGM Synonym
- Actor DQ Synonym
- NSC 113483 Synonym
- O,O′-Dibenzoyl-p-quinone oxime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.34 g/mol | CAS Common Chemistry |
| 346.34200000000004 g/mol | RDKit | |
| 346.342 g/mol | RDKit | |
| Canonical SMILES | O=C(ON=C1C=CC(=NOC(=O)C=2C=CC=CC2)C=C1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14N2O4/c23-19(15-7-3-1-4-8-15)25-21-17-11-13-18(14-12-17)22-26-20(24)16-9-5-2-6-10-16/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=WMVSVUVZSYRWIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Cyclohexadiene-1,4-dione 1,4-bis(O-benzoyloxime) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.32 Ų | RDKit |
| LogP | 3.538400000000002 | RDKit |
| 3.5384 | RDKit | |
| Molar Refractivity | 96.865 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 346.095356928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 346.34 g/mol. Edit any field — others recompute live.
