5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C10H9I3N2O3 — CID 87521675

IUPAC5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESNC(=O)c1c(I)c(CCO)c(I)c(C(N)=O)c1I
InChIInChI=1S/C10H9I3N2O3/c11-6-3(1-2-16)7(12)5(10(15)18)8(13)4(6)9(14)17/h16H,1-2H2,(H2,14,17)(H2,15,18)
InChIKeyKTCMYGWGQYETLA-UHFFFAOYSA-N
MW585.90 g/mol
LogP1.23
Rot. Bonds4

About 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 87521675) has the molecular formula C10H9I3N2O3 and a molecular weight of 585.90 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
PubChem CID87521675
Molecular FormulaC10H9I3N2O3
Molecular Weight585.90 g/mol
Exact Mass585.77
IUPAC Name5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESNC(=O)c1c(I)c(CCO)c(I)c(C(N)=O)c1I
InChIInChI=1S/C10H9I3N2O3/c11-6-3(1-2-16)7(12)5(10(15)18)8(13)4(6)9(14)17/h16H,1-2H2,(H2,14,17)(H2,15,18)
InChIKeyKTCMYGWGQYETLA-UHFFFAOYSA-N
XLogP1.23
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.90
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The IUPAC name of 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 87521675) is 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The canonical SMILES for 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is NC(=O)c1c(I)c(CCO)c(I)c(C(N)=O)c1I.
What is the InChIKey of 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The InChIKey is KTCMYGWGQYETLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9I3N2O3/c11-6-3(1-2-16)7(12)5(10(15)18)8(13)4(6)9(14)17/h16H,1-2H2,(H2,14,17)(H2,15,18).
What are the key properties of 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 585.90 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 87521675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).