2-(2,4,6-triiodophenyl)prop-2-enoic acid

C9H5I3O2 — CID 67368303

IUPAC2-(2,4,6-triiodophenyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(I)cc(I)cc1I
InChIInChI=1S/C9H5I3O2/c1-4(9(13)14)8-6(11)2-5(10)3-7(8)12/h2-3H,1H2,(H,13,14)
InChIKeyFZJRBBBCMLIHEN-UHFFFAOYSA-N
MW525.85 g/mol
LogP3.60
Rot. Bonds2

About 2-(2,4,6-triiodophenyl)prop-2-enoic acid

2-(2,4,6-triiodophenyl)prop-2-enoic acid (PubChem CID 67368303) has the molecular formula C9H5I3O2 and a molecular weight of 525.85 g/mol. Its IUPAC name is 2-(2,4,6-triiodophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2,4,6-triiodophenyl)prop-2-enoic acid
PubChem CID67368303
Molecular FormulaC9H5I3O2
Molecular Weight525.85 g/mol
Exact Mass525.74
IUPAC Name2-(2,4,6-triiodophenyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(I)cc(I)cc1I
InChIInChI=1S/C9H5I3O2/c1-4(9(13)14)8-6(11)2-5(10)3-7(8)12/h2-3H,1H2,(H,13,14)
InChIKeyFZJRBBBCMLIHEN-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2,4,6-triiodophenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-triiodophenyl)prop-2-enoic acid?
The IUPAC name of 2-(2,4,6-triiodophenyl)prop-2-enoic acid (CID 67368303) is 2-(2,4,6-triiodophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2,4,6-triiodophenyl)prop-2-enoic acid?
The canonical SMILES for 2-(2,4,6-triiodophenyl)prop-2-enoic acid is C=C(C(=O)O)c1c(I)cc(I)cc1I.
What is the InChIKey of 2-(2,4,6-triiodophenyl)prop-2-enoic acid?
The InChIKey is FZJRBBBCMLIHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5I3O2/c1-4(9(13)14)8-6(11)2-5(10)3-7(8)12/h2-3H,1H2,(H,13,14).
What are the key properties of 2-(2,4,6-triiodophenyl)prop-2-enoic acid?
2-(2,4,6-triiodophenyl)prop-2-enoic acid has a molecular weight of 525.85 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-triiodophenyl)prop-2-enoic acid is sourced from PubChem (CID 67368303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).