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

C11H11I3N2O4 — CID 57070976

IUPAC3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid
SMILESNCC(O)Cc1c(I)c(C(N)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H11I3N2O4/c12-7-4(1-3(17)2-15)8(13)6(11(19)20)9(14)5(7)10(16)18/h3,17H,1-2,15H2,(H2,16,18)(H,19,20)
InChIKeyAZHFMNXGMVQZLQ-UHFFFAOYSA-N
MW615.93 g/mol
LogP1.16
Rot. Bonds5

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

3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid (PubChem CID 57070976) has the molecular formula C11H11I3N2O4 and a molecular weight of 615.93 g/mol. Its IUPAC name is 3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid
PubChem CID57070976
Molecular FormulaC11H11I3N2O4
Molecular Weight615.93 g/mol
Exact Mass615.79
IUPAC Name3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid
SMILESNCC(O)Cc1c(I)c(C(N)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H11I3N2O4/c12-7-4(1-3(17)2-15)8(13)6(11(19)20)9(14)5(7)10(16)18/h3,17H,1-2,15H2,(H2,16,18)(H,19,20)
InChIKeyAZHFMNXGMVQZLQ-UHFFFAOYSA-N
XLogP1.16
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.93
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid (CID 57070976) is 3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid is NCC(O)Cc1c(I)c(C(N)=O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid?
The InChIKey is AZHFMNXGMVQZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I3N2O4/c12-7-4(1-3(17)2-15)8(13)6(11(19)20)9(14)5(7)10(16)18/h3,17H,1-2,15H2,(H2,16,18)(H,19,20).
What are the key properties of 3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid?
3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid has a molecular weight of 615.93 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-hydroxypropyl)-5-carbamoyl-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 57070976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).