SDF/Mol File of 1,2-Benzoquinone (C6H4O2)
Identification of 1,2-Benzoquinone Chemical Compound
Chemical Formula | C6H4O2 |
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Molecular Weight | 108.09476 g/mol |
IUPAC Name | cyclohexa-3,5-diene-1,2-dione |
SMILES String | O=C1C=CC=CC1=O |
InChI | InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H |
InChIKey | WOAHJDHKFWSLKE-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,2-Benzoquinone is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 1,2-Benzoquinone molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1,2-Benzoquinone Molecule
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Chemical structure of 1,2-Benzoquinone
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,2-Benzoquinone is available in chemical structure page of 1,2-Benzoquinone, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 1,2-Benzoquinone
The molecular weight of 1,2-Benzoquinone is available in molecular weight page of 1,2-Benzoquinone, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 1,2-Benzoquinone
The chemical formula of 1,2-Benzoquinone is given in chemical formula page of 1,2-Benzoquinone, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 1,2-Benzoquinone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,2-Benzoquinone is:
InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H
It can provide a standard way to encode the molecular information of 1,2-Benzoquinone to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 1,2-Benzoquinone is:
InChIKey=WOAHJDHKFWSLKE-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1,2-Benzoquinone, but it needs to be linked to the full InChI to get back to the original structure of the 1,2-Benzoquinone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,2-Benzoquinone
The 1,2-Benzoquinone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,2-Benzoquinone including the registry numbers are listed below, if available:
- HMDB12133
- (1,2-Benzenediylbisoxy)radical
- SVD1LJ47R7
- [1,2]benzoquinone
- catechol quinone
- 3,5-Cyclohexadiene-1,2-dione (9CI)
- 20526-43-6
- ORTHO-BENZOQUINONE
- cyclohexa-2,4-diene-1,6-dione
- benzo-1,2-quinone
- 583-63-1
- 3,5-Cyclohexadiene-1,2-dione
- o-Quinone
- 2-Benzoquinone
- o-Benzoquinone
- 1,2-Benzoquinone
1,2-Benzoquinone Identification Summary Frequently Asked Questions (FAQs)
What’s the 1,2-Benzoquinone formula? |
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C6H4O2 |
How many atoms and what elements are included in the 1,2-Benzoquinone molecule? |
12 atom(s) - 4 Hydrogen atom(s), 6 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 1,2-Benzoquinone structure? |
12 bond(s) - 8 non-H bond(s), 4 multiple bond(s), 4 double bond(s), 1 six-membered ring(s), and 2 ketone(s) (aliphatic) |
What’s the 1,2-Benzoquinone’s molar mass? |
108.09476 g/mol |
What’s the SMILES structure of 1,2-Benzoquinone? |
O=C1C=CC=CC1=O |
What’s the InChI code of 1,2-Benzoquinone? |
InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H |
What’s the InChIKey format of 1,2-Benzoquinone? |
WOAHJDHKFWSLKE-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).