Function Repository Resource:

IUPACName

Source Notebook

Find the systematic IUPAC name for a molecule

Contributed by: Jason Biggs

ResourceFunction["IUPACName"][mol]

returns the systematic chemical name for the molecule mol.

ResourceFunction["IUPACName"][input]

uses input to create a molecule object and returns its name.

ResourceFunction["IUPACName"][mol,service]

queries service for the chemical name.

Details

As of Version 12.3, the functionality of ResourceFunction["IUPACName"] has been incorporated into the Wolfram Language function MoleculeName.
The value for service can be one of Automatic, "Wolfram", "Cactus" or "PubChem".
ResourceFunction["IUPACName"] will return a systematic chemical name that, when passed to the resource function ChemicalNameToSMILES, can be parsed to a molecule equivalent to the input.
The name returned by ResourceFunction["IUPACName"] is not guaranteed to follow all guidelines from the book Nomenclature of Organic Chemistry, published by the International Union of Pure and Applied Chemistry.

Examples

Basic Examples (2) 

Create a molecule from a chemical name, then find its IUPAC name:

In[1]:=
m = Molecule["Tris(aminomethyl)phosphine oxide"]
Out[1]=
In[2]:=
ResourceFunction[
 "IUPACName", ResourceSystemBase -> "https://www.wolframcloud.com/obj/resourcesystem/api/1.0"][m]
Out[2]=

Create a molecule from a SMILES string, then find its IUPAC name:

In[3]:=
m = Molecule[
  "C/C=C/C=C/C(=O)N[C@H](c1ccccc1)CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C"]
Out[3]=
In[4]:=
ResourceFunction[
 "IUPACName", ResourceSystemBase -> "https://www.wolframcloud.com/obj/resourcesystem/api/1.0"][m]
Out[4]=

Use the IUPAC name to recreate the molecule:

In[5]:=
m2 = Molecule@%
Out[5]=

The new molecule is chemically equivalent to the original molecule:

In[6]:=
MoleculeEquivalentQ[m, m2]
Out[6]=

Scope (2) 

IUPACName works on molecules with implicit and explicit hydrogen atoms:

In[7]:=
{m1, m2} = Molecule["Oc1cc(O)c2cc3cc4ccccc4cc3cc2c1", IncludeHydrogens -> #] & /@ {True, False}
Out[7]=
In[8]:=
ResourceFunction[
 "IUPACName", ResourceSystemBase -> "https://www.wolframcloud.com/obj/resourcesystem/api/1.0"] /@ {m1, m2}
Out[8]=

IUPACName works on molecules in aromatic or Kekulé form:

In[9]:=
{m1, m2} = Molecule["OCCNCCC[C@H](Nc1ccnc2c1ccc(Cl)c2)C", IncludeAromaticBonds -> #] & /@ {True, False}
Out[9]=
In[10]:=
ResourceFunction[
 "IUPACName", ResourceSystemBase -> "https://www.wolframcloud.com/obj/resourcesystem/api/1.0"] /@ {m1, m2}
Out[10]=

Neat Examples (1) 

Convert an image of a molecule into the IUPAC name:

In[11]:=
ResourceFunction[
 "IUPACName", ResourceSystemBase -> "https://www.wolframcloud.com/obj/resourcesystem/api/1.0"]@MoleculeRecognize@\!\(\*
GraphicsBox[
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"], {{0, 304.}, {256., 0}}, {0, 255},
ColorFunction->RGBColor,
ImageResolution->72],
BoxForm`ImageTag["Byte", ColorSpace -> "RGB", Interleaving -> True],
Selectable->False],
DefaultBaseStyle->"ImageGraphics",
ImageSize->{103.34765625, Automatic},
ImageSizeRaw->{256., 304.},
PlotRange->{{0, 256.}, {0, 304.}}]\)
Out[11]=

Possible Issues (1) 

IUPACName relies on database lookups to find chemical names, and will return Missing if no matches are found:

In[12]:=
(* Evaluate this cell to get the example input *) CloudGet["https://www.wolframcloud.com/obj/7ab4242e-9174-476c-bda5-20057e5daa23"]
Out[12]=

Publisher

JasonB

Version History

  • 3.0.1 – 19 May 2023
  • 3.0.0 – 22 October 2020
  • 2.0.0 – 19 August 2020
  • 1.0.0 – 05 August 2020

Related Resources

Author Notes

This requires Mathematica Version 12 or higher to run.

License Information