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
Chemical Formula | C10H9NO4 |
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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.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Ethyl 2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate Molecule
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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.
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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.
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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.
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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.
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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? |
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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 |
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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).