3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid

C11H11I3N2O3 — CID 131858335

IUPAC3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
SMILESCCC(=O)NCc1c(I)c(N)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H11I3N2O3/c1-2-5(17)16-3-4-7(12)6(11(18)19)9(14)10(15)8(4)13/h2-3,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyZBISAOSNNTZDET-UHFFFAOYSA-N
MW599.93 g/mol
LogP2.81
Rot. Bonds4

About 3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid

3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid (PubChem CID 131858335) has the molecular formula C11H11I3N2O3 and a molecular weight of 599.93 g/mol. Its IUPAC name is 3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
PubChem CID131858335
Molecular FormulaC11H11I3N2O3
Molecular Weight599.93 g/mol
Exact Mass599.79
IUPAC Name3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
SMILESCCC(=O)NCc1c(I)c(N)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H11I3N2O3/c1-2-5(17)16-3-4-7(12)6(11(18)19)9(14)10(15)8(4)13/h2-3,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyZBISAOSNNTZDET-UHFFFAOYSA-N
XLogP2.81
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.93
LogP ≤ 52.81
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-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid?
The IUPAC name of 3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid (CID 131858335) is 3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid?
The canonical SMILES for 3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid is CCC(=O)NCc1c(I)c(N)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid?
The InChIKey is ZBISAOSNNTZDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I3N2O3/c1-2-5(17)16-3-4-7(12)6(11(18)19)9(14)10(15)8(4)13/h2-3,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid?
3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid has a molecular weight of 599.93 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid is sourced from PubChem (CID 131858335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).