Download Structure Data File(SDF/Mol File) of 2-Coumaranone (C8H6O2)
Identification of 2-Coumaranone Chemical Compound
|Molecular Weight||134.13204 g/mol|
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-Coumaranone is available for download. Click the link below to start downloading.
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 2-Coumaranone 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.
Additional Information for Identifying 2-Coumaranone Molecule
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-Coumaranone is available in chemical structure page of 2-Coumaranone, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
The molecular weight of 2-Coumaranone is available in molecular weight page of 2-Coumaranone, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
The chemical formula of 2-Coumaranone is given in chemical formula page of 2-Coumaranone, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
InChI (IUPAC International Chemical Identifier) information of 2-Coumaranone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-Coumaranone is:
It can provide a standard way to encode the molecular information of 2-Coumaranone 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 2-Coumaranone is:
The InChIKey may allow easier web searches for 2-Coumaranone, but it needs to be linked to the full InChI to get back to the original structure of the 2-Coumaranone since the full standard InChI cannot be reconstructed from the InChIKey.
Other names (synonyms) or registry numbers of 2-Coumaranone
The 2-Coumaranone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Coumaranone including the registry numbers are listed below, if available:
- 2-Coumaranone, 97%
- EC 209-052-0
- 1-Benzofuran-2(3H)-one #
2-Coumaranone Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-Coumaranone formula?C8H6O2
How many atoms and what elements are included in the 2-Coumaranone molecule?16 atom(s) – 6 Hydrogen atom(s), 8 Carbon atom(s) and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the 2-Coumaranone structure?17 bond(s) – 11 non-H bond(s), 7 multiple bond(s), 1 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s) and 1 ester(s) (aliphatic)
What’s the 2-Coumaranone’s molar mass?134.13204 g/mol
What’s the SMILES structure of 2-Coumaranone?O=C2Cc1ccccc1O2
What’s the InChI code of 2-Coumaranone?InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
What’s the InChIKey format of 2-Coumaranone?ACZGCWSMSTYWDQ-UHFFFAOYSA-N