3-(3-amino-2,4,6-triiodophenyl)propanoic acid

C9H8I3NO2 — CID 14575

IUPAC3-(3-amino-2,4,6-triiodophenyl)propanoic acid
SMILESNc1c(I)cc(I)c(CCC(=O)O)c1I
InChIInChI=1S/C9H8I3NO2/c10-5-3-6(11)9(13)8(12)4(5)1-2-7(14)15/h3H,1-2,13H2,(H,14,15)
InChIKeyBVDHMFVGWNGIQE-UHFFFAOYSA-N
MW542.88 g/mol
LogP3.10
Rot. Bonds3

About 3-(3-amino-2,4,6-triiodophenyl)propanoic acid

3-(3-amino-2,4,6-triiodophenyl)propanoic acid (PubChem CID 14575) has the molecular formula C9H8I3NO2 and a molecular weight of 542.88 g/mol. Its IUPAC name is 3-(3-amino-2,4,6-triiodophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-amino-2,4,6-triiodophenyl)propanoic acid
PubChem CID14575
Molecular FormulaC9H8I3NO2
Molecular Weight542.88 g/mol
Exact Mass542.77
IUPAC Name3-(3-amino-2,4,6-triiodophenyl)propanoic acid
SMILESNc1c(I)cc(I)c(CCC(=O)O)c1I
InChIInChI=1S/C9H8I3NO2/c10-5-3-6(11)9(13)8(12)4(5)1-2-7(14)15/h3H,1-2,13H2,(H,14,15)
InChIKeyBVDHMFVGWNGIQE-UHFFFAOYSA-N
XLogP3.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.88
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2,4,6-triiodophenyl)propanoic acid?
The IUPAC name of 3-(3-amino-2,4,6-triiodophenyl)propanoic acid (CID 14575) is 3-(3-amino-2,4,6-triiodophenyl)propanoic acid.
What is the SMILES notation for 3-(3-amino-2,4,6-triiodophenyl)propanoic acid?
The canonical SMILES for 3-(3-amino-2,4,6-triiodophenyl)propanoic acid is Nc1c(I)cc(I)c(CCC(=O)O)c1I.
What is the InChIKey of 3-(3-amino-2,4,6-triiodophenyl)propanoic acid?
The InChIKey is BVDHMFVGWNGIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8I3NO2/c10-5-3-6(11)9(13)8(12)4(5)1-2-7(14)15/h3H,1-2,13H2,(H,14,15).
What are the key properties of 3-(3-amino-2,4,6-triiodophenyl)propanoic acid?
3-(3-amino-2,4,6-triiodophenyl)propanoic acid has a molecular weight of 542.88 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2,4,6-triiodophenyl)propanoic acid is sourced from PubChem (CID 14575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).