Home SDF/Mol File Trimethyl isocyanurate

SDF/Mol File of Trimethyl isocyanurate (C6H9N3O3)

Identification of Trimethyl isocyanurate Chemical Compound

2D chemical structure image of Trimethyl isocyanurate
Chemical Formula C6H9N3O3
Molecular Weight 171.15396 g/mol
IUPAC Name 1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione
SMILES String Cn1c(=O)n(C)c(=O)n(C)c1=O
InChI InChI=1S/C6H9N3O3/c1-7-4(10)8(2)6(12)9(3)5(7)11/h1-3H3
InChIKey AHWDQDMGFXRVFB-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of Trimethyl isocyanurate 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 Trimethyl isocyanurate 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.

Ball-and-stick model of Trimethyl isocyanurate
Ball-and-stick model of Trimethyl isocyanurate

Additional Information for Identifying Trimethyl isocyanurate Molecule

  • Chemical structure of Trimethyl isocyanurate

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Trimethyl isocyanurate is available in chemical structure page of Trimethyl isocyanurate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of Trimethyl isocyanurate

    The molecular weight of Trimethyl isocyanurate is available in molecular weight page of Trimethyl isocyanurate, 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 Trimethyl isocyanurate

    The chemical formula of Trimethyl isocyanurate is given in chemical formula page of Trimethyl isocyanurate, 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 Trimethyl isocyanurate

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of Trimethyl isocyanurate is:

    InChI=1S/C6H9N3O3/c1-7-4(10)8(2)6(12)9(3)5(7)11/h1-3H3

    It can provide a standard way to encode the molecular information of Trimethyl isocyanurate 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 Trimethyl isocyanurate is:

    InChIKey=AHWDQDMGFXRVFB-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for Trimethyl isocyanurate, but it needs to be linked to the full InChI to get back to the original structure of the Trimethyl isocyanurate since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of Trimethyl isocyanurate

    The Trimethyl isocyanurate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Trimethyl isocyanurate including the registry numbers are listed below, if available:

    • Trimethyl isocyanurate
    • Methyl isocyanate trimer
    • 827-16-7
    • Isocyanuric acid, trimethyl ester
    • 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl-
    • trimethyl-1,3,5-triazinane-2,4,6-trione
    • 1,3,5-Trimethyl-2,4,6-trioxohexahydrotriazine
    • s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl-
    • methyl isocyanurate
    • HMS1661F11
    • CCG-51902
    • 1,5-Trimethyl-2,4,6-trioxohexahydrotriazine
    • 1,3,5-Trimethyl-1,3,5-triazinane-2,4,6-trione
    • SR-01000641172-1
    • 1,3,5-trimethyl-[1,3,5]triazinane-2,4,6-trione
    • 1,3,5-Trimethyl-1,3,5-triazinane-2,4,6-trione #
    • 3B1-008301
    • s-Triazine-2,6(1H,3H,5H)-trione, 1,3,5-trimethyl-
    • Z2471262609
    • 1,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl-
    • s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl- (8CI)
    • 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl- (9CI)
    • EN300-267511

Trimethyl isocyanurate Identification Summary Frequently Asked Questions (FAQs)

What’s the Trimethyl isocyanurate formula?
C6H9N3O3
How many atoms and what elements are included in the Trimethyl isocyanurate molecule?
21 atom(s) – 9 Hydrogen atom(s), 6 Carbon atom(s), 3 Nitrogen atom(s) and 3 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the Trimethyl isocyanurate structure?
21 bond(s) – 12 non-H bond(s), 3 multiple bond(s), 3 double bond(s), 1 six-membered ring(s), 3 urea (-thio) derivative(s) and 3 imide(s) (-thio)
What’s the Trimethyl isocyanurate’s molar mass?
171.15396 g/mol
What’s the SMILES structure of Trimethyl isocyanurate?
Cn1c(=O)n(C)c(=O)n(C)c1=O
What’s the InChI code of Trimethyl isocyanurate?
InChI=1S/C6H9N3O3/c1-7-4(10)8(2)6(12)9(3)5(7)11/h1-3H3
What’s the InChIKey format of Trimethyl isocyanurate?
AHWDQDMGFXRVFB-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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