1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid

C19H11I3N2O7 — CID 20575082

IUPAC1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid
SMILESCCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.O=C1c2cc3ccc2c(=O)n31
InChIInChI=1S/C11H8I3NO5.C8H3NO2/c1-2-3(16)15-9-7(13)4(10(17)18)6(12)5(8(9)14)11(19)20;10-7-5-2-1-4-3-6(5)8(11)9(4)7/h2H2,1H3,(H,15,16)(H,17,18)(H,19,20);1-3H
InChIKeyLAHSYFOGNUOBHK-UHFFFAOYSA-N
MW760.02 g/mol
LogP3.69
Rot. Bonds4

About 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid

1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid (PubChem CID 20575082) has the molecular formula C19H11I3N2O7 and a molecular weight of 760.02 g/mol. Its IUPAC name is 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid
PubChem CID20575082
Molecular FormulaC19H11I3N2O7
Molecular Weight760.02 g/mol
Exact Mass759.77
IUPAC Name1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid
SMILESCCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.O=C1c2cc3ccc2c(=O)n31
InChIInChI=1S/C11H8I3NO5.C8H3NO2/c1-2-3(16)15-9-7(13)4(10(17)18)6(12)5(8(9)14)11(19)20;10-7-5-2-1-4-3-6(5)8(11)9(4)7/h2H2,1H3,(H,15,16)(H,17,18)(H,19,20);1-3H
InChIKeyLAHSYFOGNUOBHK-UHFFFAOYSA-N
XLogP3.69
TPSA142.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.02
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid (CID 20575082) is 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid is CCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.O=C1c2cc3ccc2c(=O)n31.
What is the InChIKey of 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is LAHSYFOGNUOBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8I3NO5.C8H3NO2/c1-2-3(16)15-9-7(13)4(10(17)18)6(12)5(8(9)14)11(19)20;10-7-5-2-1-4-3-6(5)8(11)9(4)7/h2H2,1H3,(H,15,16)(H,17,18)(H,19,20);1-3H.
What are the key properties of 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid?
1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 760.02 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[4.3.0.03,8]nona-3(8),4,6-triene-2,9-dione;2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20575082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).