2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid

C9H5I3O4 — CID 175638345

IUPAC2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid
SMILESO=C(O)C(=O)OCc1cc(I)cc(I)c1I
InChIInChI=1S/C9H5I3O4/c10-5-1-4(7(12)6(11)2-5)3-16-9(15)8(13)14/h1-2H,3H2,(H,13,14)
InChIKeyURUJWBDWUJJTDV-UHFFFAOYSA-N
MW557.85 g/mol
LogP2.63
Rot. Bonds2

About 2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid

2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid (PubChem CID 175638345) has the molecular formula C9H5I3O4 and a molecular weight of 557.85 g/mol. Its IUPAC name is 2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid
PubChem CID175638345
Molecular FormulaC9H5I3O4
Molecular Weight557.85 g/mol
Exact Mass557.73
IUPAC Name2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid
SMILESO=C(O)C(=O)OCc1cc(I)cc(I)c1I
InChIInChI=1S/C9H5I3O4/c10-5-1-4(7(12)6(11)2-5)3-16-9(15)8(13)14/h1-2H,3H2,(H,13,14)
InChIKeyURUJWBDWUJJTDV-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.85
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid?
The IUPAC name of 2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid (CID 175638345) is 2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid.
What is the SMILES notation for 2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid?
The canonical SMILES for 2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid is O=C(O)C(=O)OCc1cc(I)cc(I)c1I.
What is the InChIKey of 2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid?
The InChIKey is URUJWBDWUJJTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5I3O4/c10-5-1-4(7(12)6(11)2-5)3-16-9(15)8(13)14/h1-2H,3H2,(H,13,14).
What are the key properties of 2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid?
2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid has a molecular weight of 557.85 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[(2,3,5-triiodophenyl)methoxy]acetic acid is sourced from PubChem (CID 175638345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).