1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione

C12H9Cl3N2O3 — CID 168555975

IUPAC1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2c(Cl)cc(Cl)cc2Cl)C(=O)N1CCO
InChIInChI=1S/C12H9Cl3N2O3/c13-6-3-7(14)11(8(15)4-6)16-9-5-10(19)17(1-2-18)12(9)20/h3-5,16,18H,1-2H2
InChIKeyIJYYLRCTVZYJKC-UHFFFAOYSA-N
MW335.57 g/mol
LogP2.30
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione (PubChem CID 168555975) has the molecular formula C12H9Cl3N2O3 and a molecular weight of 335.57 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
PubChem CID168555975
Molecular FormulaC12H9Cl3N2O3
Molecular Weight335.57 g/mol
Exact Mass333.97
IUPAC Name1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2c(Cl)cc(Cl)cc2Cl)C(=O)N1CCO
InChIInChI=1S/C12H9Cl3N2O3/c13-6-3-7(14)11(8(15)4-6)16-9-5-10(19)17(1-2-18)12(9)20/h3-5,16,18H,1-2H2
InChIKeyIJYYLRCTVZYJKC-UHFFFAOYSA-N
XLogP2.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione (CID 168555975) is 1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione is O=C1C=C(Nc2c(Cl)cc(Cl)cc2Cl)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione?
The InChIKey is IJYYLRCTVZYJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O3/c13-6-3-7(14)11(8(15)4-6)16-9-5-10(19)17(1-2-18)12(9)20/h3-5,16,18H,1-2H2.
What are the key properties of 1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione has a molecular weight of 335.57 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 168555975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).