2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid

C9H5I3O5 — CID 158140857

IUPAC2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid
SMILESCOc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C9H5I3O5/c1-17-7-5(11)2(8(13)14)4(10)3(6(7)12)9(15)16/h1H3,(H,13,14)(H,15,16)
InChIKeyFTXOFHHMLQTJDH-UHFFFAOYSA-N
MW573.85 g/mol
LogP2.91
Rot. Bonds3

About 2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid

2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid (PubChem CID 158140857) has the molecular formula C9H5I3O5 and a molecular weight of 573.85 g/mol. Its IUPAC name is 2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid
PubChem CID158140857
Molecular FormulaC9H5I3O5
Molecular Weight573.85 g/mol
Exact Mass573.73
IUPAC Name2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid
SMILESCOc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C9H5I3O5/c1-17-7-5(11)2(8(13)14)4(10)3(6(7)12)9(15)16/h1H3,(H,13,14)(H,15,16)
InChIKeyFTXOFHHMLQTJDH-UHFFFAOYSA-N
XLogP2.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.85
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid (CID 158140857) is 2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid is COc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid?
The InChIKey is FTXOFHHMLQTJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5I3O5/c1-17-7-5(11)2(8(13)14)4(10)3(6(7)12)9(15)16/h1H3,(H,13,14)(H,15,16).
What are the key properties of 2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid?
2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid has a molecular weight of 573.85 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 158140857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).