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

C10H8I3NO3 — CID 150214278

IUPAC3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid
SMILESCNc1c(I)c(C(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C10H8I3NO3/c1-3(15)4-6(11)5(10(16)17)8(13)9(14-2)7(4)12/h14H,1-2H3,(H,16,17)
InChIKeyFSDHOILXGOQGTG-UHFFFAOYSA-N
MW570.89 g/mol
LogP3.44
Rot. Bonds3

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

3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid (PubChem CID 150214278) has the molecular formula C10H8I3NO3 and a molecular weight of 570.89 g/mol. Its IUPAC name is 3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid
PubChem CID150214278
Molecular FormulaC10H8I3NO3
Molecular Weight570.89 g/mol
Exact Mass570.76
IUPAC Name3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid
SMILESCNc1c(I)c(C(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C10H8I3NO3/c1-3(15)4-6(11)5(10(16)17)8(13)9(14-2)7(4)12/h14H,1-2H3,(H,16,17)
InChIKeyFSDHOILXGOQGTG-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.89
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid?
The IUPAC name of 3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid (CID 150214278) is 3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid.
What is the SMILES notation for 3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid?
The canonical SMILES for 3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid is CNc1c(I)c(C(C)=O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid?
The InChIKey is FSDHOILXGOQGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8I3NO3/c1-3(15)4-6(11)5(10(16)17)8(13)9(14-2)7(4)12/h14H,1-2H3,(H,16,17).
What are the key properties of 3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid?
3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid has a molecular weight of 570.89 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid is sourced from PubChem (CID 150214278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).