[(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate

C9H6Cl3NO4 — CID 88651023

IUPAC[(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate
SMILESCC(=O)OONC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H6Cl3NO4/c1-4(14)16-17-13-9(15)7-5(10)2-3-6(11)8(7)12/h2-3H,1H3,(H,13,15)
InChIKeyTYDRTXWPFFXWGU-UHFFFAOYSA-N
MW298.51 g/mol
LogP2.79
Rot. Bonds3

About [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate

[(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate (PubChem CID 88651023) has the molecular formula C9H6Cl3NO4 and a molecular weight of 298.51 g/mol. Its IUPAC name is [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate.

Molecular Properties

Compound Name[(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate
PubChem CID88651023
Molecular FormulaC9H6Cl3NO4
Molecular Weight298.51 g/mol
Exact Mass296.94
IUPAC Name[(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate
SMILESCC(=O)OONC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H6Cl3NO4/c1-4(14)16-17-13-9(15)7-5(10)2-3-6(11)8(7)12/h2-3H,1H3,(H,13,15)
InChIKeyTYDRTXWPFFXWGU-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate 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 [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate?
The IUPAC name of [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate (CID 88651023) is [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate.
What is the SMILES notation for [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate?
The canonical SMILES for [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate is CC(=O)OONC(=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate?
The InChIKey is TYDRTXWPFFXWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3NO4/c1-4(14)16-17-13-9(15)7-5(10)2-3-6(11)8(7)12/h2-3H,1H3,(H,13,15).
What are the key properties of [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate?
[(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate has a molecular weight of 298.51 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3,6-trichlorobenzoyl)amino] ethaneperoxoate is sourced from PubChem (CID 88651023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).