3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione

C18H13Cl3N2O2 — CID 1181085

IUPAC3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1C
InChIInChI=1S/C18H13Cl3N2O2/c1-9-3-5-12(7-10(9)2)22-16-15(21)17(24)23(18(16)25)14-6-4-11(19)8-13(14)20/h3-8,22H,1-2H3
InChIKeyZOXLBARERFTONT-UHFFFAOYSA-N
MW395.67 g/mol
LogP5.05
Rot. Bonds3

About 3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione

3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione (PubChem CID 1181085) has the molecular formula C18H13Cl3N2O2 and a molecular weight of 395.67 g/mol. Its IUPAC name is 3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione
PubChem CID1181085
Molecular FormulaC18H13Cl3N2O2
Molecular Weight395.67 g/mol
Exact Mass394.00
IUPAC Name3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1C
InChIInChI=1S/C18H13Cl3N2O2/c1-9-3-5-12(7-10(9)2)22-16-15(21)17(24)23(18(16)25)14-6-4-11(19)8-13(14)20/h3-8,22H,1-2H3
InChIKeyZOXLBARERFTONT-UHFFFAOYSA-N
XLogP5.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.67
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione (CID 1181085) is 3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione is Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1C.
What is the InChIKey of 3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione?
The InChIKey is ZOXLBARERFTONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O2/c1-9-3-5-12(7-10(9)2)22-16-15(21)17(24)23(18(16)25)14-6-4-11(19)8-13(14)20/h3-8,22H,1-2H3.
What are the key properties of 3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione?
3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione has a molecular weight of 395.67 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,4-dichlorophenyl)-4-(3,4-dimethylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 1181085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).