3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione

C13H11NO3 — CID 174958880

IUPAC3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione
SMILESC=CC(O)c1ccccc1C1=CC(=O)NC1=O
InChIInChI=1S/C13H11NO3/c1-2-11(15)9-6-4-3-5-8(9)10-7-12(16)14-13(10)17/h2-7,11,15H,1H2,(H,14,16,17)
InChIKeyZEOKXVGFGNKPBL-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.95
Rot. Bonds3

About 3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione

3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione (PubChem CID 174958880) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione
PubChem CID174958880
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione
SMILESC=CC(O)c1ccccc1C1=CC(=O)NC1=O
InChIInChI=1S/C13H11NO3/c1-2-11(15)9-6-4-3-5-8(9)10-7-12(16)14-13(10)17/h2-7,11,15H,1H2,(H,14,16,17)
InChIKeyZEOKXVGFGNKPBL-UHFFFAOYSA-N
XLogP0.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione (CID 174958880) is 3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione is C=CC(O)c1ccccc1C1=CC(=O)NC1=O.
What is the InChIKey of 3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione?
The InChIKey is ZEOKXVGFGNKPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-2-11(15)9-6-4-3-5-8(9)10-7-12(16)14-13(10)17/h2-7,11,15H,1H2,(H,14,16,17).
What are the key properties of 3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione?
3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione has a molecular weight of 229.23 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroxyprop-2-enyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 174958880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).