3-amino-2,4,5,6-tetraiodobenzoic acid

C7H3I4NO2 — CID 133082317

IUPAC3-amino-2,4,5,6-tetraiodobenzoic acid
SMILESNc1c(I)c(I)c(I)c(C(=O)O)c1I
InChIInChI=1S/C7H3I4NO2/c8-2-1(7(13)14)3(9)6(12)5(11)4(2)10/h12H2,(H,13,14)
InChIKeyWKWMZADGBXQVIT-UHFFFAOYSA-N
MW640.72 g/mol
LogP3.39
Rot. Bonds1

About 3-amino-2,4,5,6-tetraiodobenzoic acid

3-amino-2,4,5,6-tetraiodobenzoic acid (PubChem CID 133082317) has the molecular formula C7H3I4NO2 and a molecular weight of 640.72 g/mol. Its IUPAC name is 3-amino-2,4,5,6-tetraiodobenzoic acid.

Molecular Properties

Compound Name3-amino-2,4,5,6-tetraiodobenzoic acid
PubChem CID133082317
Molecular FormulaC7H3I4NO2
Molecular Weight640.72 g/mol
Exact Mass640.63
IUPAC Name3-amino-2,4,5,6-tetraiodobenzoic acid
SMILESNc1c(I)c(I)c(I)c(C(=O)O)c1I
InChIInChI=1S/C7H3I4NO2/c8-2-1(7(13)14)3(9)6(12)5(11)4(2)10/h12H2,(H,13,14)
InChIKeyWKWMZADGBXQVIT-UHFFFAOYSA-N
XLogP3.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.72
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-amino-2,4,5,6-tetraiodobenzoic acid?
The IUPAC name of 3-amino-2,4,5,6-tetraiodobenzoic acid (CID 133082317) is 3-amino-2,4,5,6-tetraiodobenzoic acid.
What is the SMILES notation for 3-amino-2,4,5,6-tetraiodobenzoic acid?
The canonical SMILES for 3-amino-2,4,5,6-tetraiodobenzoic acid is Nc1c(I)c(I)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-amino-2,4,5,6-tetraiodobenzoic acid?
The InChIKey is WKWMZADGBXQVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3I4NO2/c8-2-1(7(13)14)3(9)6(12)5(11)4(2)10/h12H2,(H,13,14).
What are the key properties of 3-amino-2,4,5,6-tetraiodobenzoic acid?
3-amino-2,4,5,6-tetraiodobenzoic acid has a molecular weight of 640.72 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4,5,6-tetraiodobenzoic acid is sourced from PubChem (CID 133082317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).