SDF/Mol File of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate (C6H5Cl3N2O2)
Identification of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate Chemical Compound
| Chemical Formula | C6H5Cl3N2O2 |
|---|---|
| Molecular Weight | 243.4742 g/mol |
| IUPAC Name | methyl (2Z)-3-amino-4,4,4-trichloro-2-cyanobut-2-enoate |
| SMILES String | COC(=O)C(C#N)=C(N)C(Cl)(Cl)Cl |
| InChI | InChI=1S/C6H5Cl3N2O2/c1-13-5(12)3(2-10)4(11)6(7,8)9/h11H2,1H3/b4-3- |
| InChIKey | HTKQPJJUFCSKJD-ARJAWSKDSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate 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 Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate 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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Additional Information for Identifying Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate Molecule
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Chemical structure of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate is available in chemical structure page of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate, 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 Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate
The molecular weight of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate is available in molecular weight page of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate, 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 Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate
The chemical formula of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate is given in chemical formula page of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate, 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 Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate is:
InChI=1S/C6H5Cl3N2O2/c1-13-5(12)3(2-10)4(11)6(7,8)9/h11H2,1H3/b4-3-
It can provide a standard way to encode the molecular information of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate 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 Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate is:
InChIKey=HTKQPJJUFCSKJD-ARJAWSKDSA-N
The InChIKey may allow easier web searches for Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate, but it needs to be linked to the full InChI to get back to the original structure of the Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate
The Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate including the registry numbers are listed below, if available:
- methyl (Z)-3-amino-4,4,4-trichloro-2-cyanobut-2-enoate
- methyl (Z)-3-amino-4,4,4-trichloro-2-cyano-but-2-enoate
- Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate
Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate formula? |
|---|
| C6H5Cl3N2O2 |
| How many atoms and what elements are included in the Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate molecule? |
| 18 atom(s) - 5 Hydrogen atom(s), 6 Carbon atom(s), 2 Nitrogen atom(s), 2 Oxygen atom(s), and 3 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate structure? |
| 17 bond(s) - 12 non-H bond(s), 3 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 1 triple bond(s), 1 ester(s) (aliphatic), 1 primary amine(s) (aliphatic), and 1 nitrile(s) (aliphatic) |
| What’s the Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate’s molar mass? |
| 243.4742 g/mol |
| What’s the SMILES structure of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate? |
| COC(=O)C(C#N)=C(N)C(Cl)(Cl)Cl |
| What’s the InChI code of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate? |
| InChI=1S/C6H5Cl3N2O2/c1-13-5(12)3(2-10)4(11)6(7,8)9/h11H2,1H3/b4-3- |
| What’s the InChIKey format of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate? |
| HTKQPJJUFCSKJD-ARJAWSKDSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).