3-(2,3,4-triiodophenyl)propane-1,2-diol

C9H9I3O2 — CID 18362181

IUPAC3-(2,3,4-triiodophenyl)propane-1,2-diol
SMILESOCC(O)Cc1ccc(I)c(I)c1I
InChIInChI=1S/C9H9I3O2/c10-7-2-1-5(3-6(14)4-13)8(11)9(7)12/h1-2,6,13-14H,3-4H2
InChIKeyWNUUJSRJLHLKTD-UHFFFAOYSA-N
MW529.88 g/mol
LogP2.40
Rot. Bonds3

About 3-(2,3,4-triiodophenyl)propane-1,2-diol

3-(2,3,4-triiodophenyl)propane-1,2-diol (PubChem CID 18362181) has the molecular formula C9H9I3O2 and a molecular weight of 529.88 g/mol. Its IUPAC name is 3-(2,3,4-triiodophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,3,4-triiodophenyl)propane-1,2-diol
PubChem CID18362181
Molecular FormulaC9H9I3O2
Molecular Weight529.88 g/mol
Exact Mass529.77
IUPAC Name3-(2,3,4-triiodophenyl)propane-1,2-diol
SMILESOCC(O)Cc1ccc(I)c(I)c1I
InChIInChI=1S/C9H9I3O2/c10-7-2-1-5(3-6(14)4-13)8(11)9(7)12/h1-2,6,13-14H,3-4H2
InChIKeyWNUUJSRJLHLKTD-UHFFFAOYSA-N
XLogP2.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.88
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-triiodophenyl)propane-1,2-diol?
The IUPAC name of 3-(2,3,4-triiodophenyl)propane-1,2-diol (CID 18362181) is 3-(2,3,4-triiodophenyl)propane-1,2-diol.
What is the SMILES notation for 3-(2,3,4-triiodophenyl)propane-1,2-diol?
The canonical SMILES for 3-(2,3,4-triiodophenyl)propane-1,2-diol is OCC(O)Cc1ccc(I)c(I)c1I.
What is the InChIKey of 3-(2,3,4-triiodophenyl)propane-1,2-diol?
The InChIKey is WNUUJSRJLHLKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I3O2/c10-7-2-1-5(3-6(14)4-13)8(11)9(7)12/h1-2,6,13-14H,3-4H2.
What are the key properties of 3-(2,3,4-triiodophenyl)propane-1,2-diol?
3-(2,3,4-triiodophenyl)propane-1,2-diol has a molecular weight of 529.88 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4-triiodophenyl)propane-1,2-diol is sourced from PubChem (CID 18362181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).