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

C8H6I3NO2 — CID 18389

IUPAC2-(3-amino-2,4,6-triiodophenyl)acetic acid
SMILESNc1c(I)cc(I)c(CC(=O)O)c1I
InChIInChI=1S/C8H6I3NO2/c9-4-2-5(10)8(12)7(11)3(4)1-6(13)14/h2H,1,12H2,(H,13,14)
InChIKeyINVBOJSWUDDQJX-UHFFFAOYSA-N
MW528.85 g/mol
LogP2.71
Rot. Bonds2

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

2-(3-amino-2,4,6-triiodophenyl)acetic acid (PubChem CID 18389) has the molecular formula C8H6I3NO2 and a molecular weight of 528.85 g/mol. Its IUPAC name is 2-(3-amino-2,4,6-triiodophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-amino-2,4,6-triiodophenyl)acetic acid
PubChem CID18389
Molecular FormulaC8H6I3NO2
Molecular Weight528.85 g/mol
Exact Mass528.75
IUPAC Name2-(3-amino-2,4,6-triiodophenyl)acetic acid
SMILESNc1c(I)cc(I)c(CC(=O)O)c1I
InChIInChI=1S/C8H6I3NO2/c9-4-2-5(10)8(12)7(11)3(4)1-6(13)14/h2H,1,12H2,(H,13,14)
InChIKeyINVBOJSWUDDQJX-UHFFFAOYSA-N
XLogP2.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.85
LogP ≤ 52.71
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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Related Compounds

Iopanoic Acid
CID 3735
4-Amino-3,5-diiodobenzoic acid
CID 16460
3-Amino-2,4,6-triiodobenzoic acid
CID 18387
Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, (alphaR)-
CID 6604220
3-Amino-2,4,6-triiodobenzenepropanoic acid
CID 14575
Butyric acid, 2-(3-amino-2,4,6-triiodophenyl)-
CID 30790
3-Amino-2,4,6-triiodo-alpha-methylbenzeneacetic acid
CID 210852
2-(3-Aminophenyl)acetic acid hydrochloride
CID 45263726
(3-Aminophenyl)acetic acid
CID 571807
Butyric acid, 2-(3-acetamido-2,4,6-triiodophenyl)-
CID 31821
Propionic acid, 2-(3-butyramido-2,4,6-triiodophenyl)-
CID 207039
Propionic acid, 2-(3-acetamido-2,4,6-triiodophenyl)-
CID 211494

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,4,6-triiodophenyl)acetic acid?
The IUPAC name of 2-(3-amino-2,4,6-triiodophenyl)acetic acid (CID 18389) is 2-(3-amino-2,4,6-triiodophenyl)acetic acid.
What is the SMILES notation for 2-(3-amino-2,4,6-triiodophenyl)acetic acid?
The canonical SMILES for 2-(3-amino-2,4,6-triiodophenyl)acetic acid is Nc1c(I)cc(I)c(CC(=O)O)c1I.
What is the InChIKey of 2-(3-amino-2,4,6-triiodophenyl)acetic acid?
The InChIKey is INVBOJSWUDDQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6I3NO2/c9-4-2-5(10)8(12)7(11)3(4)1-6(13)14/h2H,1,12H2,(H,13,14).
What are the key properties of 2-(3-amino-2,4,6-triiodophenyl)acetic acid?
2-(3-amino-2,4,6-triiodophenyl)acetic acid has a molecular weight of 528.85 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,4,6-triiodophenyl)acetic acid is sourced from PubChem (CID 18389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).