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

C10H7I3N2O4 — CID 29754

IUPAC3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)c(NC=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C10H7I3N2O4/c1-3(17)15-9-6(12)4(10(18)19)5(11)8(7(9)13)14-2-16/h2H,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyOJXHBFPYZMAUNW-UHFFFAOYSA-N
MW599.89 g/mol
LogP2.73
Rot. Bonds4

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

3-acetamido-5-formamido-2,4,6-triiodobenzoic acid (PubChem CID 29754) has the molecular formula C10H7I3N2O4 and a molecular weight of 599.89 g/mol. Its IUPAC name is 3-acetamido-5-formamido-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
PubChem CID29754
Molecular FormulaC10H7I3N2O4
Molecular Weight599.89 g/mol
Exact Mass599.75
IUPAC Name3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)c(NC=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C10H7I3N2O4/c1-3(17)15-9-6(12)4(10(18)19)5(11)8(7(9)13)14-2-16/h2H,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyOJXHBFPYZMAUNW-UHFFFAOYSA-N
XLogP2.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.89
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-formamido-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-acetamido-5-formamido-2,4,6-triiodobenzoic acid (CID 29754) is 3-acetamido-5-formamido-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-acetamido-5-formamido-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-acetamido-5-formamido-2,4,6-triiodobenzoic acid is CC(=O)Nc1c(I)c(NC=O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-acetamido-5-formamido-2,4,6-triiodobenzoic acid?
The InChIKey is OJXHBFPYZMAUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7I3N2O4/c1-3(17)15-9-6(12)4(10(18)19)5(11)8(7(9)13)14-2-16/h2H,1H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 3-acetamido-5-formamido-2,4,6-triiodobenzoic acid?
3-acetamido-5-formamido-2,4,6-triiodobenzoic acid has a molecular weight of 599.89 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-formamido-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 29754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).