3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid

C12H12I2N2O4 — CID 138481833

IUPAC3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
SMILESCC(=O)Nc1c(C)c(C(=O)O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C12H12I2N2O4/c1-4-7(12(19)20)8(13)11(16-6(3)18)9(14)10(4)15-5(2)17/h1-3H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyOADAUYXVQAEPKS-UHFFFAOYSA-N
MW502.05 g/mol
LogP2.82
Rot. Bonds3

About 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid

3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid (PubChem CID 138481833) has the molecular formula C12H12I2N2O4 and a molecular weight of 502.05 g/mol. Its IUPAC name is 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid.

Molecular Properties

Compound Name3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
PubChem CID138481833
Molecular FormulaC12H12I2N2O4
Molecular Weight502.05 g/mol
Exact Mass501.89
IUPAC Name3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
SMILESCC(=O)Nc1c(C)c(C(=O)O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C12H12I2N2O4/c1-4-7(12(19)20)8(13)11(16-6(3)18)9(14)10(4)15-5(2)17/h1-3H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyOADAUYXVQAEPKS-UHFFFAOYSA-N
XLogP2.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.05
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid?
The IUPAC name of 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid (CID 138481833) is 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid.
What is the SMILES notation for 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid?
The canonical SMILES for 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid is CC(=O)Nc1c(C)c(C(=O)O)c(I)c(NC(C)=O)c1I.
What is the InChIKey of 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid?
The InChIKey is OADAUYXVQAEPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12I2N2O4/c1-4-7(12(19)20)8(13)11(16-6(3)18)9(14)10(4)15-5(2)17/h1-3H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid?
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid has a molecular weight of 502.05 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid is sourced from PubChem (CID 138481833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).