3,5-diamino-2,4,6-triiodobenzoic acid

C7H5I3N2O2 — CID 21680

IUPAC3,5-diamino-2,4,6-triiodobenzoic acid
SMILESNc1c(I)c(N)c(I)c(C(=O)O)c1I
InChIInChI=1S/C7H5I3N2O2/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11/h11-12H2,(H,13,14)
InChIKeyGOQCZMZLABPEME-UHFFFAOYSA-N
MW529.84 g/mol
LogP2.36
Rot. Bonds1

About 3,5-diamino-2,4,6-triiodobenzoic acid

3,5-diamino-2,4,6-triiodobenzoic acid (PubChem CID 21680) has the molecular formula C7H5I3N2O2 and a molecular weight of 529.84 g/mol. Its IUPAC name is 3,5-diamino-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3,5-diamino-2,4,6-triiodobenzoic acid
PubChem CID21680
Molecular FormulaC7H5I3N2O2
Molecular Weight529.84 g/mol
Exact Mass529.75
IUPAC Name3,5-diamino-2,4,6-triiodobenzoic acid
SMILESNc1c(I)c(N)c(I)c(C(=O)O)c1I
InChIInChI=1S/C7H5I3N2O2/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11/h11-12H2,(H,13,14)
InChIKeyGOQCZMZLABPEME-UHFFFAOYSA-N
XLogP2.36
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.84
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3,5-diamino-2,4,6-triiodobenzoic acid?
The IUPAC name of 3,5-diamino-2,4,6-triiodobenzoic acid (CID 21680) is 3,5-diamino-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3,5-diamino-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3,5-diamino-2,4,6-triiodobenzoic acid is Nc1c(I)c(N)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3,5-diamino-2,4,6-triiodobenzoic acid?
The InChIKey is GOQCZMZLABPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5I3N2O2/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11/h11-12H2,(H,13,14).
What are the key properties of 3,5-diamino-2,4,6-triiodobenzoic acid?
3,5-diamino-2,4,6-triiodobenzoic acid has a molecular weight of 529.84 g/mol, XLogP of 2.36, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 21680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).