5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)

C16H19ClI3N3O11 — CID 88778766

IUPAC5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)
SMILESCC(=O)N(Cl)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.NC(=O)C(O)CO.NC(=O)C(O)CO
InChIInChI=1S/C10H5ClI3NO5.2C3H7NO3/c1-2(16)15(11)8-6(13)3(9(17)18)5(12)4(7(8)14)10(19)20;2*4-3(7)2(6)1-5/h1H3,(H,17,18)(H,19,20);2*2,5-6H,1H2,(H2,4,7)
InChIKeySTYRIKBOLNQKON-UHFFFAOYSA-N
MW845.50 g/mol
LogP-0.95
Rot. Bonds7

About 5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)

5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide) (PubChem CID 88778766) has the molecular formula C16H19ClI3N3O11 and a molecular weight of 845.50 g/mol. Its IUPAC name is 5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide).

Molecular Properties

Compound Name5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)
PubChem CID88778766
Molecular FormulaC16H19ClI3N3O11
Molecular Weight845.50 g/mol
Exact Mass844.78
IUPAC Name5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)
SMILESCC(=O)N(Cl)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.NC(=O)C(O)CO.NC(=O)C(O)CO
InChIInChI=1S/C10H5ClI3NO5.2C3H7NO3/c1-2(16)15(11)8-6(13)3(9(17)18)5(12)4(7(8)14)10(19)20;2*4-3(7)2(6)1-5/h1H3,(H,17,18)(H,19,20);2*2,5-6H,1H2,(H2,4,7)
InChIKeySTYRIKBOLNQKON-UHFFFAOYSA-N
XLogP-0.95
TPSA262.01 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.50
LogP ≤ 5-0.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)?
The IUPAC name of 5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide) (CID 88778766) is 5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide).
What is the SMILES notation for 5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)?
The canonical SMILES for 5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide) is CC(=O)N(Cl)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.NC(=O)C(O)CO.NC(=O)C(O)CO.
What is the InChIKey of 5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)?
The InChIKey is STYRIKBOLNQKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClI3NO5.2C3H7NO3/c1-2(16)15(11)8-6(13)3(9(17)18)5(12)4(7(8)14)10(19)20;2*4-3(7)2(6)1-5/h1H3,(H,17,18)(H,19,20);2*2,5-6H,1H2,(H2,4,7).
What are the key properties of 5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)?
5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide) has a molecular weight of 845.50 g/mol, XLogP of -0.95, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide) is sourced from PubChem (CID 88778766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).