3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid

C10H8I3NO4 — CID 54489349

IUPAC3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid
SMILESNC(=O)c1c(I)c(CCO)c(I)c(C(=O)O)c1I
InChIInChI=1S/C10H8I3NO4/c11-6-3(1-2-15)7(12)5(10(17)18)8(13)4(6)9(14)16/h15H,1-2H2,(H2,14,16)(H,17,18)
InChIKeyXUPTWZYTVYLNMO-UHFFFAOYSA-N
MW586.89 g/mol
LogP1.83
Rot. Bonds4

About 3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid

3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid (PubChem CID 54489349) has the molecular formula C10H8I3NO4 and a molecular weight of 586.89 g/mol. Its IUPAC name is 3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid
PubChem CID54489349
Molecular FormulaC10H8I3NO4
Molecular Weight586.89 g/mol
Exact Mass586.76
IUPAC Name3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid
SMILESNC(=O)c1c(I)c(CCO)c(I)c(C(=O)O)c1I
InChIInChI=1S/C10H8I3NO4/c11-6-3(1-2-15)7(12)5(10(17)18)8(13)4(6)9(14)16/h15H,1-2H2,(H2,14,16)(H,17,18)
InChIKeyXUPTWZYTVYLNMO-UHFFFAOYSA-N
XLogP1.83
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.89
LogP ≤ 51.83
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-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid (CID 54489349) is 3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid is NC(=O)c1c(I)c(CCO)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid?
The InChIKey is XUPTWZYTVYLNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8I3NO4/c11-6-3(1-2-15)7(12)5(10(17)18)8(13)4(6)9(14)16/h15H,1-2H2,(H2,14,16)(H,17,18).
What are the key properties of 3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid?
3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid has a molecular weight of 586.89 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-(2-hydroxyethyl)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 54489349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).