3-(2,4,6-triiodophenyl)prop-2-enoic acid

C9H5I3O2 — CID 67368304

IUPAC3-(2,4,6-triiodophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(I)cc(I)cc1I
InChIInChI=1S/C9H5I3O2/c10-5-3-7(11)6(8(12)4-5)1-2-9(13)14/h1-4H,(H,13,14)
InChIKeyZJYHNLWUQZNHHD-UHFFFAOYSA-N
MW525.85 g/mol
LogP3.60
Rot. Bonds2

About 3-(2,4,6-triiodophenyl)prop-2-enoic acid

3-(2,4,6-triiodophenyl)prop-2-enoic acid (PubChem CID 67368304) has the molecular formula C9H5I3O2 and a molecular weight of 525.85 g/mol. Its IUPAC name is 3-(2,4,6-triiodophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,4,6-triiodophenyl)prop-2-enoic acid
PubChem CID67368304
Molecular FormulaC9H5I3O2
Molecular Weight525.85 g/mol
Exact Mass525.74
IUPAC Name3-(2,4,6-triiodophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(I)cc(I)cc1I
InChIInChI=1S/C9H5I3O2/c10-5-3-7(11)6(8(12)4-5)1-2-9(13)14/h1-4H,(H,13,14)
InChIKeyZJYHNLWUQZNHHD-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'}

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Related Compounds

(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119003651
(E)-3-(3-chloro-5-iodophenyl)prop-2-enoic acid
CID 131238193
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650038
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
CID 131238070
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-(3-iodo-5-methoxycarbonylphenyl)prop-2-enoic acid
CID 54396928
(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid
CID 91755695
(E)-3-(2-bromo-5-fluoro-4-iodophenyl)prop-2-enoic acid
CID 131331833
(E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170998292

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-triiodophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,4,6-triiodophenyl)prop-2-enoic acid (CID 67368304) is 3-(2,4,6-triiodophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,4,6-triiodophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,4,6-triiodophenyl)prop-2-enoic acid is O=C(O)C=Cc1c(I)cc(I)cc1I.
What is the InChIKey of 3-(2,4,6-triiodophenyl)prop-2-enoic acid?
The InChIKey is ZJYHNLWUQZNHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5I3O2/c10-5-3-7(11)6(8(12)4-5)1-2-9(13)14/h1-4H,(H,13,14).
What are the key properties of 3-(2,4,6-triiodophenyl)prop-2-enoic acid?
3-(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 3-(2,4,6-triiodophenyl)prop-2-enoic acid is sourced from PubChem (CID 67368304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).