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2,5-Cyclohexadiene-1,4-Dione 1,4-Bis(O-Benzoyloxime)
CAS: 120-52-5 | C20H14N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-52-5
Molecular Formula:
C20H14N2O4
Molecular Mass:
346.34 g/mol
Names and Synonyms:
2,5-Cyclohexadiene-1,4-Dione 1,4-Bis(O-Benzoyloxime)
2,5-Cyclohexadiene-1,4-dione, 1,4-bis(O-benzoyloxime)
p-Benzoquinone, bis(O-benzoyloxime)
2,5-Cyclohexadiene-1,4-dione, bis(O-benzoyloxime)
2,5-Cyclohexadiene-1,4-dione 1,4-bis(O-benzoyloxime)
Dibenzoyl-p-benzoquinone dioxime
p-Dibenzoylquinone dioxime
Dibenzoyl-p-quinone dioxime
Quinone dioxime dibenzoate
p-Benzoquinone dioxime dibenzoate
p-Quinone dioxime dibenzoate
Dibenzo G-M-F
Rhenocure BQ
1,4-Bis(benzoyloxyimino)cyclohexa-2,5-diene
Benzoquinone dioxime dibenzoate
Vulnoc DGM
Actor DQ
NSC 113483
O,O′-Dibenzoyl-p-quinone oxime
Identifiers:
SMILES:
O=C(ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1)c1ccccc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.34 g/mol | CAS Common Chemistry |
| 346.34200000000004 g/mol | RDKit | |
| 346.095356928 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 |
| Molar Refractivity | 96.865 | RDKit |
