Home Chemical Formula 2-Coumaranone

Chemical Formula 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

Chemical Formula Description

The 2-Coumaranone molecule contains a total of 16 atom(s). There are 6 Hydrogen atom(s), 8 Carbon atom(s) and 2 Oxygen atom(s). A chemical formula of 2-Coumaranone can therefore be written as:

C8H6O2

The chemical formula of 2-Coumaranone shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

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

Additional Information for Identifying 2-Coumaranone Molecule

  • Structure Data File (SDF) of 2-Coumaranone

    The structure data file (SDF) of 2-Coumaranone is available for download in the SDF page of 2-Coumaranone providing the information about the atoms, bonds, connectivity and coordinates of 2-Coumaranone, which is not completely available in the chemical formula representation. The 2-Coumaranone structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

  • Chemical structure of 2-Coumaranone

    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 in the chemical formula of 2-Coumaranone 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of 2-Coumaranone.

  • InChI (IUPAC International Chemical Identifier) information of 2-Coumaranone

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 2-Coumaranone including the registry numbers is given 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

2-Coumaranone Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of 2-Coumaranone?

    C8H6O2
  • How many atoms and what are they in the 2-Coumaranone structure?

    16 atom(s) – 6 Hydrogen atom(s), 8 Carbon atom(s) and 2 Oxygen atom(s)
  • How many chemical bonds and what are they 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 molecular weight of 2-Coumaranone?

    134.13204 g/mol
  • What’s the SMILES string of 2-Coumaranone?

    O=C2Cc1ccccc1O2
  • What’s the InChI 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 of 2-Coumaranone?

    ACZGCWSMSTYWDQ-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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