3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione

C17H13ClN2O2 — CID 5094315

IUPAC3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione
SMILESCc1ccc(NN2C(=O)C=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
InChIKeyONPUYTXDZFOYJX-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.43
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione

3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione (PubChem CID 5094315) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione
PubChem CID5094315
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione
SMILESCc1ccc(NN2C(=O)C=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
InChIKeyONPUYTXDZFOYJX-UHFFFAOYSA-N
XLogP3.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.43
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-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione (CID 5094315) is 3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione is Cc1ccc(NN2C(=O)C=C(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione?
The InChIKey is ONPUYTXDZFOYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione has a molecular weight of 312.76 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 5094315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).