Home SDF/Mol File 2-Coumaranone

SDF/Mol File of 2-Coumaranone (C8H6O2)

Identification of 2-Coumaranone Chemical Compound

2D chemical structure image of 2-Coumaranone
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.

Ball-and-stick model of 2-Coumaranone
Ball-and-stick model of 2-Coumaranone

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:

    • 2-Coumaranone
    • Benzofuran-2(3H)-one
    • 553-86-6
    • 2(3H)-Benzofuranone
    • Benzofuran-2-one
    • Benzofuranone
    • 3H-benzofuran-2-one
    • 1-Benzofuran-2(3H)-one
    • (3H)-Benzofuran-2-one
    • Isocoumaranone
    • 2-Coumarotioiie
    • benzo[b]furan-2(3H)-one
    • 2,3-dihydro-1-benzofuran-2-one
    • 4K47Z4Q1E7
    • MFCD00005856
    • 111783-83-6
    • 2-Coumaronone
    • ISO-MYOSAMINE
    • 2-Coumaranone, 97%
    • 3H-1-benzofuran-2-one
    • EC 209-052-0
    • 3-hydrobenzo[b]furan-2-one
    • 2,3-dihydro-2-benzofuranone
    • 2,3-dihydrobenzofuran-2-one
    • 1-Benzofuran-2(3H)-one #
    • 2,3-dihydrobenzo[b]furan-2-one
    • CS-M0764
    • ANW-44323
    • BDBM50029069
    • RTX-012953
    • V6585
    • X8434
    • 3H-Benzofuran-2-one;1-Benzofuran-2(3H)-one
    • A26517
    • I14-7632
    • J-509185
    • AR-1C7296
    • BBV-34551755
    • EN300-21214
    • C-01506

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

9 The contents of this page can freely be shared if cited as follows:
Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.