3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione

C16H11ClN2O2 — CID 6539457

IUPAC3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(Cl)c1
InChIInChI=1S/C16H11ClN2O2/c17-11-7-4-8-12(9-11)18-14-13(15(20)19-16(14)21)10-5-2-1-3-6-10/h1-9H,(H2,18,19,20,21)
InChIKeyWCAYCTGIGMRVKS-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.82
Rot. Bonds3

About 3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione

3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione (PubChem CID 6539457) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione
PubChem CID6539457
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(Cl)c1
InChIInChI=1S/C16H11ClN2O2/c17-11-7-4-8-12(9-11)18-14-13(15(20)19-16(14)21)10-5-2-1-3-6-10/h1-9H,(H2,18,19,20,21)
InChIKeyWCAYCTGIGMRVKS-UHFFFAOYSA-N
XLogP2.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.82
H-Bond Donors ≤ 52
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-(3-chloroanilino)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione (CID 6539457) is 3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione is O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione?
The InChIKey is WCAYCTGIGMRVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-11-7-4-8-12(9-11)18-14-13(15(20)19-16(14)21)10-5-2-1-3-6-10/h1-9H,(H2,18,19,20,21).
What are the key properties of 3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione?
3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione has a molecular weight of 298.73 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 6539457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).