5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid

C13H5Cl6N3O4 — CID 89198373

IUPAC5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C13H5Cl6N3O4/c14-12(15,16)10-20-7(21-11(22-10)13(17,18)19)4-1-5(8(23)24)3-6(2-4)9(25)26/h1-3H,(H,23,24)(H,25,26)
InChIKeySXSTVMRDTMXEQG-UHFFFAOYSA-N
MW479.92 g/mol
LogP4.59
Rot. Bonds3

About 5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid

5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 89198373) has the molecular formula C13H5Cl6N3O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is 5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID89198373
Molecular FormulaC13H5Cl6N3O4
Molecular Weight479.92 g/mol
Exact Mass476.84
IUPAC Name5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C13H5Cl6N3O4/c14-12(15,16)10-20-7(21-11(22-10)13(17,18)19)4-1-5(8(23)24)3-6(2-4)9(25)26/h1-3H,(H,23,24)(H,25,26)
InChIKeySXSTVMRDTMXEQG-UHFFFAOYSA-N
XLogP4.59
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid (CID 89198373) is 5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is SXSTVMRDTMXEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl6N3O4/c14-12(15,16)10-20-7(21-11(22-10)13(17,18)19)4-1-5(8(23)24)3-6(2-4)9(25)26/h1-3H,(H,23,24)(H,25,26).
What are the key properties of 5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid?
5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 479.92 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 89198373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).