3-acetamido-5-amino-2,4,6-triiodobenzoic acid

C9H7I3N2O3 — CID 15576

IUPAC3-acetamido-5-amino-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)c(N)c(I)c(C(=O)O)c1I
InChIInChI=1S/C9H7I3N2O3/c1-2(15)14-8-5(11)3(9(16)17)4(10)7(13)6(8)12/h13H2,1H3,(H,14,15)(H,16,17)
InChIKeyXCNHOBHCZBIGJP-UHFFFAOYSA-N
MW571.88 g/mol
LogP2.74
Rot. Bonds2

About 3-acetamido-5-amino-2,4,6-triiodobenzoic acid

3-acetamido-5-amino-2,4,6-triiodobenzoic acid (PubChem CID 15576) has the molecular formula C9H7I3N2O3 and a molecular weight of 571.88 g/mol. Its IUPAC name is 3-acetamido-5-amino-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-acetamido-5-amino-2,4,6-triiodobenzoic acid
PubChem CID15576
Molecular FormulaC9H7I3N2O3
Molecular Weight571.88 g/mol
Exact Mass571.76
IUPAC Name3-acetamido-5-amino-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)c(N)c(I)c(C(=O)O)c1I
InChIInChI=1S/C9H7I3N2O3/c1-2(15)14-8-5(11)3(9(16)17)4(10)7(13)6(8)12/h13H2,1H3,(H,14,15)(H,16,17)
InChIKeyXCNHOBHCZBIGJP-UHFFFAOYSA-N
XLogP2.74
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.88
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-acetamido-5-amino-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-acetamido-5-amino-2,4,6-triiodobenzoic acid (CID 15576) is 3-acetamido-5-amino-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-acetamido-5-amino-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-acetamido-5-amino-2,4,6-triiodobenzoic acid is CC(=O)Nc1c(I)c(N)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-acetamido-5-amino-2,4,6-triiodobenzoic acid?
The InChIKey is XCNHOBHCZBIGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7I3N2O3/c1-2(15)14-8-5(11)3(9(16)17)4(10)7(13)6(8)12/h13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-acetamido-5-amino-2,4,6-triiodobenzoic acid?
3-acetamido-5-amino-2,4,6-triiodobenzoic acid has a molecular weight of 571.88 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-amino-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 15576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).