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Molecule
Benzoquinone Dioxime
CAS: 105-11-3 · C6H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-11-3
- Molecular Formula
- C6H6N2O2
- Molecular Mass
- 138.13 g/mol
Identifiers
CAS Registry Number
105-11-3
SMILES
ON=C1C=CC(=NO)C=C1
InChI Key
LNHURPJLTHSVMU-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,9-10H
Names and Synonyms
- Benzoquinone Dioxime Common Name
- 2,5-Cyclohexadiene-1,4-dione, 1,4-dioxime Synonym
- p-Benzoquinone, dioxime Synonym
- 2,5-Cyclohexadiene-1,4-dione, dioxime Synonym
- Benzoquinone dioxime Synonym
- p-Quinone dioxime Synonym
- p-Quinone oxime Synonym
- 1,4-Benzoquinone dioxime Synonym
- Actor Q Synonym
- Vulnoc GM Synonym
- Quinone dioxime Synonym
- Vulnoc GM-P Synonym
- GM-P Synonym
- NSC 14433 Synonym
- NSC 4774 Synonym
- Vulnoc DM Synonym
- Luxomaxx K-CDO Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.13 g/mol | CAS Common Chemistry |
| 138.126 g/mol | RDKit | |
| Canonical SMILES | ON=C1C=CC(=NO)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=LNHURPJLTHSVMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C (decomp) | CAS Common Chemistry |
| Name | Benzoquinone dioxime | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.7727999999999999 | RDKit |
| 0.7728 | RDKit | |
| Molar Refractivity | 36.723 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 138.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O2.
