1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione

C17H13ClN2O3 — CID 713419

IUPAC1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H13ClN2O3/c18-14-15(19-12-7-4-8-13(21)9-12)17(23)20(16(14)22)10-11-5-2-1-3-6-11/h1-9,19,21H,10H2
InChIKeyIQOCCMMKOYLEPB-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.82
Rot. Bonds4

About 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione

1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione (PubChem CID 713419) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione
PubChem CID713419
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H13ClN2O3/c18-14-15(19-12-7-4-8-13(21)9-12)17(23)20(16(14)22)10-11-5-2-1-3-6-11/h1-9,19,21H,10H2
InChIKeyIQOCCMMKOYLEPB-UHFFFAOYSA-N
XLogP2.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione 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 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione (CID 713419) is 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione is O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione?
The InChIKey is IQOCCMMKOYLEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c18-14-15(19-12-7-4-8-13(21)9-12)17(23)20(16(14)22)10-11-5-2-1-3-6-11/h1-9,19,21H,10H2.
What are the key properties of 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione?
1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione has a molecular weight of 328.76 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4-(3-hydroxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 713419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).