3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid

C9H6I3NO3 — CID 151716217

IUPAC3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid
SMILESCNc1c(I)c(C=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C9H6I3NO3/c1-13-8-6(11)3(2-14)5(10)4(7(8)12)9(15)16/h2,13H,1H3,(H,15,16)
InChIKeyRHPSXLHPRFDZOZ-UHFFFAOYSA-N
MW556.86 g/mol
LogP3.05
Rot. Bonds3

About 3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid

3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid (PubChem CID 151716217) has the molecular formula C9H6I3NO3 and a molecular weight of 556.86 g/mol. Its IUPAC name is 3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid
PubChem CID151716217
Molecular FormulaC9H6I3NO3
Molecular Weight556.86 g/mol
Exact Mass556.75
IUPAC Name3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid
SMILESCNc1c(I)c(C=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C9H6I3NO3/c1-13-8-6(11)3(2-14)5(10)4(7(8)12)9(15)16/h2,13H,1H3,(H,15,16)
InChIKeyRHPSXLHPRFDZOZ-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.86
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid?
The IUPAC name of 3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid (CID 151716217) is 3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid.
What is the SMILES notation for 3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid?
The canonical SMILES for 3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid is CNc1c(I)c(C=O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid?
The InChIKey is RHPSXLHPRFDZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I3NO3/c1-13-8-6(11)3(2-14)5(10)4(7(8)12)9(15)16/h2,13H,1H3,(H,15,16).
What are the key properties of 3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid?
3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid has a molecular weight of 556.86 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid is sourced from PubChem (CID 151716217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).