5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)

C13H14I3N3O9 — CID 88515896

IUPAC5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)
SMILESNC(=O)CO.NC(=O)CO.NC(=O)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C9H4I3NO5.2C2H5NO2/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16;2*3-2(5)1-4/h(H2,13,14)(H,15,16)(H,17,18);2*4H,1H2,(H2,3,5)
InChIKeyOXNXGFJSTPQLHQ-UHFFFAOYSA-N
MW736.98 g/mol
LogP-1.08
Rot. Bonds5

About 5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)

5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide) (PubChem CID 88515896) has the molecular formula C13H14I3N3O9 and a molecular weight of 736.98 g/mol. Its IUPAC name is 5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide).

Molecular Properties

Compound Name5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)
PubChem CID88515896
Molecular FormulaC13H14I3N3O9
Molecular Weight736.98 g/mol
Exact Mass736.79
IUPAC Name5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)
SMILESNC(=O)CO.NC(=O)CO.NC(=O)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C9H4I3NO5.2C2H5NO2/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16;2*3-2(5)1-4/h(H2,13,14)(H,15,16)(H,17,18);2*4H,1H2,(H2,3,5)
InChIKeyOXNXGFJSTPQLHQ-UHFFFAOYSA-N
XLogP-1.08
TPSA244.33 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.98
LogP ≤ 5-1.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-carbamoyl-2,5,6-triiodobenzoic acid
CID 88756924
5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 150667538
5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 20575081
3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 19777538
2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid
CID 158140857
5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)
CID 88674054
4-acetyl-2,3,5,6-tetraiodobenzoic acid
CID 138751887
3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 22754093
5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)
CID 88778766
1,1'-biphenyl;2-hydroxyacetamide
CID 174302760
3-formyl-2,4,5,6-tetraiodobenzamide
CID 54050426
5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 159545650

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)?
The IUPAC name of 5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide) (CID 88515896) is 5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide).
What is the SMILES notation for 5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)?
The canonical SMILES for 5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide) is NC(=O)CO.NC(=O)CO.NC(=O)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)?
The InChIKey is OXNXGFJSTPQLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4I3NO5.2C2H5NO2/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16;2*3-2(5)1-4/h(H2,13,14)(H,15,16)(H,17,18);2*4H,1H2,(H2,3,5).
What are the key properties of 5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)?
5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide) has a molecular weight of 736.98 g/mol, XLogP of -1.08, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide) is sourced from PubChem (CID 88515896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).