3-phenylpyrrole-2,5-dione

C10H7NO2 — CID 12585297

IUPAC3-phenylpyrrole-2,5-dione
SMILESO=C1C=C(c2ccccc2)C(=O)N1
InChIInChI=1S/C10H7NO2/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
InChIKeyIYMZEPRSPLASMS-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.73
Rot. Bonds1

About 3-phenylpyrrole-2,5-dione

3-phenylpyrrole-2,5-dione (PubChem CID 12585297) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenylpyrrole-2,5-dione
PubChem CID12585297
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name3-phenylpyrrole-2,5-dione
SMILESO=C1C=C(c2ccccc2)C(=O)N1
InChIInChI=1S/C10H7NO2/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
InChIKeyIYMZEPRSPLASMS-UHFFFAOYSA-N
XLogP0.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenylpyrrole-2,5-dione?
The IUPAC name of 3-phenylpyrrole-2,5-dione (CID 12585297) is 3-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-phenylpyrrole-2,5-dione is O=C1C=C(c2ccccc2)C(=O)N1.
What is the InChIKey of 3-phenylpyrrole-2,5-dione?
The InChIKey is IYMZEPRSPLASMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h1-6H,(H,11,12,13).
What are the key properties of 3-phenylpyrrole-2,5-dione?
3-phenylpyrrole-2,5-dione has a molecular weight of 173.17 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpyrrole-2,5-dione is sourced from PubChem (CID 12585297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).