3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate

C11H13I3N2O6 — CID 12598086

IUPAC3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.O.O
InChIInChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2
InChIKeyJHQKUXXJPHSPOL-UHFFFAOYSA-N
MW649.94 g/mol
LogP1.47
Rot. Bonds3

About 3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate

3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate (PubChem CID 12598086) has the molecular formula C11H13I3N2O6 and a molecular weight of 649.94 g/mol. Its IUPAC name is 3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate.

Molecular Properties

Compound Name3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate
PubChem CID12598086
Molecular FormulaC11H13I3N2O6
Molecular Weight649.94 g/mol
Exact Mass649.79
IUPAC Name3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.O.O
InChIInChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2
InChIKeyJHQKUXXJPHSPOL-UHFFFAOYSA-N
XLogP1.47
TPSA158.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.94
LogP ≤ 51.47
H-Bond Donors ≤ 53
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 3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate?
The IUPAC name of 3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate (CID 12598086) is 3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate.
What is the SMILES notation for 3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate?
The canonical SMILES for 3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.O.O.
What is the InChIKey of 3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate?
The InChIKey is JHQKUXXJPHSPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2.
What are the key properties of 3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate?
3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate has a molecular weight of 649.94 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate is sourced from PubChem (CID 12598086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).