3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid

C10H9I3N2O4 — CID 19777538

IUPAC3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
SMILESNc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I
InChIInChI=1S/C10H9I3N2O4/c11-5-3(9(17)15-1-2-16)6(12)8(14)7(13)4(5)10(18)19/h16H,1-2,14H2,(H,15,17)(H,18,19)
InChIKeyWGLWRCXOMJLZME-UHFFFAOYSA-N
MW601.90 g/mol
LogP1.50
Rot. Bonds4

About 3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid

3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid (PubChem CID 19777538) has the molecular formula C10H9I3N2O4 and a molecular weight of 601.90 g/mol. Its IUPAC name is 3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
PubChem CID19777538
Molecular FormulaC10H9I3N2O4
Molecular Weight601.90 g/mol
Exact Mass601.77
IUPAC Name3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
SMILESNc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I
InChIInChI=1S/C10H9I3N2O4/c11-5-3(9(17)15-1-2-16)6(12)8(14)7(13)4(5)10(18)19/h16H,1-2,14H2,(H,15,17)(H,18,19)
InChIKeyWGLWRCXOMJLZME-UHFFFAOYSA-N
XLogP1.50
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.90
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid (CID 19777538) is 3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid is Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I.
What is the InChIKey of 3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid?
The InChIKey is WGLWRCXOMJLZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9I3N2O4/c11-5-3(9(17)15-1-2-16)6(12)8(14)7(13)4(5)10(18)19/h16H,1-2,14H2,(H,15,17)(H,18,19).
What are the key properties of 3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid?
3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid has a molecular weight of 601.90 g/mol, XLogP of 1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 19777538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).