Structure & Deep Data of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate (C6H5Cl3N2O2)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate molecule contains a total of 17 bond(s). There are 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). Images of the chemical structure of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate are given below:

The 2D chemical structure image of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate

  The SMILES string of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate is COC(=O)C(C#N)=C(N)C(Cl)(Cl)Cl, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate.

• Structure Data File (SDF/MOL File) of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate

  The structure data file (SDF/MOL File) of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate is available for download in the SDF page of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate, which provides the information about the atoms, bonds, connectivity and coordinates of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate. The Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate

  The molecular formula of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate is available 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.

• 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 weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• 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 called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate including the various registry numbers, 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

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Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate?
C6H5Cl3N2O2
How many atoms and what are the elements included 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 included 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 molecular weight?
243.4742 g/mol
What’s the SMILES code 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 string 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 code of Methyl 3-amino-4,4,4-trichloro-2-cyano-2-butenoate?
HTKQPJJUFCSKJD-ARJAWSKDSA-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).