SDF/Mol File of 2-Coumaranone (C8H6O2)
Identification of 2-Coumaranone Chemical Compound
| Chemical Formula | C8H6O2 |
|---|---|
| Molecular Weight | 134.13204 g/mol |
| IUPAC Name | 2,3-dihydro-1-benzofuran-2-one |
| SMILES String | O=C2Cc1ccccc1O2 |
| InChI | InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2 |
| InChIKey | ACZGCWSMSTYWDQ-UHFFFAOYSA-N |
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.
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 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.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying 2-Coumaranone Molecule
-
Chemical structure of 2-Coumaranone
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.
-
Molecular weight of 2-Coumaranone
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.
-
Chemical formula of 2-Coumaranone
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:
InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
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:
InChIKey=ACZGCWSMSTYWDQ-UHFFFAOYSA-N
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:
- C-01506
- EN300-21214
- BBV-34551755
- AR-1C7296
- J-509185
- I14-7632
- A26517
- 3H-Benzofuran-2-one;1-Benzofuran-2(3H)-one
- X8434
- V6585
- RTX-012953
- BDBM50029069
- ANW-44323
- CS-M0764
- 2,3-dihydrobenzo[b]furan-2-one
- 1-Benzofuran-2(3H)-one #
- 2,3-dihydrobenzofuran-2-one
- 2,3-dihydro-2-benzofuranone
- 3-hydrobenzo[b]furan-2-one
- EC 209-052-0
- 3H-1-benzofuran-2-one
- 2-Coumaranone, 97%
- ISO-MYOSAMINE
- 2-Coumaronone
- 111783-83-6
- MFCD00005856
- 4K47Z4Q1E7
- benzo[b]furan-2(3H)-one
- 2-Coumarotioiie
- Isocoumaranone
- (3H)-Benzofuran-2-one
- 1-Benzofuran-2(3H)-one
- 3H-benzofuran-2-one
- Benzofuranone
- Benzofuran-2-one
- 2(3H)-Benzofuranone
- 553-86-6
- Benzofuran-2(3H)-one
- 2-Coumaranone
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 |
72
The contents of this page can freely be shared if cited as follows:
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).