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SDF/Mol File of Ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate (C10H9NO4)

Identification of Ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate Chemical Compound

2D chemical structure image of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate
Chemical Formula C10H9NO4
Molecular Weight 207.18276 g/mol
IUPAC Name ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate
SMILES String CCOC(=O)c2ccc1oc(=O)[nH]c1c2
InChI InChI=1S/C10H9NO4/c1-2-14-9(12)6-3-4-8-7(5-6)11-10(13)15-8/h3-5H,2H2,1H3,(H,11,13)
InChIKey UETLWVQQGAKXES-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate 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 ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate 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.

3D chemical structure image of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate
Ball-and-stick model of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate

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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 Ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate Molecule

  • Chemical structure of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate is available in chemical structure page of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate

    The molecular weight of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate is available in molecular weight page of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate, 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 ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate

    The chemical formula of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate is given in chemical formula page of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate, 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 ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate is:

    InChI=1S/C10H9NO4/c1-2-14-9(12)6-3-4-8-7(5-6)11-10(13)15-8/h3-5H,2H2,1H3,(H,11,13)

    It can provide a standard way to encode the molecular information of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate 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 ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate is:

    InChIKey=UETLWVQQGAKXES-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate, but it needs to be linked to the full InChI to get back to the original structure of the ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate

    The ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate including the registry numbers are listed below, if available:

    • 2,3-Dihydro-2-oxobenzoxazole-5-carboxylic acid ethyl ester
    • Ethyl 2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxylate
    • 2-oxo-3H-benzooxazole-5-carboxylic acid ethyl ester
    • ethyl 2-oxo-3-hydrobenzoxazole-5-carboxylate
    • CCG-185216
    • MFCD18075247
    • ZX-AN023194
    • HMS3507L22
    • 5-ethoxycarbonyl-2(3H)-benzoxazolone
    • 139284-98-3

Ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate Identification Summary Frequently Asked Questions (FAQs)

What’s the ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate formula?
C10H9NO4
How many atoms and what elements are included in the ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate molecule?
24 atom(s) - 9 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), and 4 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate structure?
25 bond(s) - 16 non-H bond(s), 8 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 1 ester(s) (aromatic), and 1 (thio-) carbamate(s) (aromatic)
What’s the ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate’s molar mass?
207.18276 g/mol
What’s the SMILES structure of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate?
CCOC(=O)c2ccc1oc(=O)[nH]c1c2
What’s the InChI code of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate?
InChI=1S/C10H9NO4/c1-2-14-9(12)6-3-4-8-7(5-6)11-10(13)15-8/h3-5H,2H2,1H3,(H,11,13)
What’s the InChIKey format of ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate?
UETLWVQQGAKXES-UHFFFAOYSA-N

5 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).

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