(3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate

C8H4I3NO6 — CID 23216783

IUPAC(3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate
SMILESNc1c(I)c(OC(=O)O)c(I)c(OC(=O)O)c1I
InChIInChI=1S/C8H4I3NO6/c9-1-4(12)2(10)6(18-8(15)16)3(11)5(1)17-7(13)14/h12H2,(H,13,14)(H,15,16)
InChIKeyHHJRYIKDYZIESG-UHFFFAOYSA-N
MW590.83 g/mol
LogP3.20
Rot. Bonds2

About (3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate

(3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate (PubChem CID 23216783) has the molecular formula C8H4I3NO6 and a molecular weight of 590.83 g/mol. Its IUPAC name is (3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate
PubChem CID23216783
Molecular FormulaC8H4I3NO6
Molecular Weight590.83 g/mol
Exact Mass590.72
IUPAC Name(3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate
SMILESNc1c(I)c(OC(=O)O)c(I)c(OC(=O)O)c1I
InChIInChI=1S/C8H4I3NO6/c9-1-4(12)2(10)6(18-8(15)16)3(11)5(1)17-7(13)14/h12H2,(H,13,14)(H,15,16)
InChIKeyHHJRYIKDYZIESG-UHFFFAOYSA-N
XLogP3.20
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.83
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate?
The IUPAC name of (3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate (CID 23216783) is (3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate.
What is the SMILES notation for (3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate?
The canonical SMILES for (3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate is Nc1c(I)c(OC(=O)O)c(I)c(OC(=O)O)c1I.
What is the InChIKey of (3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate?
The InChIKey is HHJRYIKDYZIESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I3NO6/c9-1-4(12)2(10)6(18-8(15)16)3(11)5(1)17-7(13)14/h12H2,(H,13,14)(H,15,16).
What are the key properties of (3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate?
(3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate has a molecular weight of 590.83 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate is sourced from PubChem (CID 23216783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).