SDF/Mol File of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one (C11H7Cl2NO2)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one Molecule

• Chemical structure of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one is available in chemical structure page of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one

  The molecular weight of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one is available in molecular weight page of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one, 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 (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one

  The chemical formula of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one is given in chemical formula page of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one, 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 (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one is:

  InChI=1S/C11H7Cl2NO2/c12-6-10-9(11(15)16-14-10)5-7-1-3-8(13)4-2-7/h1-5H,6H2/b9-5+

  It can provide a standard way to encode the molecular information of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one 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 (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one is:

  InChIKey=ZNOXAKLCODEEQV-WEVVVXLNSA-N

  The InChIKey may allow easier web searches for (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one, but it needs to be linked to the full InChI to get back to the original structure of the (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one

  The (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one including the registry numbers are listed below, if available:

  • (4E)-3-(chloromethyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
  • 4-(4-Chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one
  • MFCD12027781
  • 9223AC
  • ZX-AN007345
  • ALBB-008202
  • (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)-1,2-oxazol-5(4H)-one
  • (4E)-4-(4-CHLOROBENZYLIDENE)-3-(CHLOROMETHYL)-ISOXAZOL-5(4H)-ONE
  • (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one
  • 1142198-93-3

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(4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one Identification Summary Frequently Asked Questions (FAQs)

What’s the (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one formula?
C11H7Cl2NO2
How many atoms and what elements are included in the (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one molecule?
23 atom(s) - 7 Hydrogen atom(s), 11 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s), and 2 Chlorine atom(s)
How many chemical bonds and what kind of bonds are in the (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one structure?
24 bond(s) - 17 non-H bond(s), 9 multiple bond(s), 1 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), and 1 oxime(s) (aliphatic)
What’s the (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one’s molar mass?
256.08478 g/mol
What’s the SMILES structure of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one?
ClCC1=NOC(=O)C1=Cc2ccc(Cl)cc2
What’s the InChI code of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one?
InChI=1S/C11H7Cl2NO2/c12-6-10-9(11(15)16-14-10)5-7-1-3-8(13)4-2-7/h1-5H,6H2/b9-5+
What’s the InChIKey format of (4E)-4-(4-chlorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one?
ZNOXAKLCODEEQV-WEVVVXLNSA-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).