3-benzyl-4-hydroxypyrrole-2,5-dione

C11H9NO3 — CID 54712707

IUPAC3-benzyl-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(Cc2ccccc2)=C1O
InChIInChI=1S/C11H9NO3/c13-9-8(10(14)12-11(9)15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13,14,15)
InChIKeyCCOSQXOBIBKZAU-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.70
Rot. Bonds2

About 3-benzyl-4-hydroxypyrrole-2,5-dione

3-benzyl-4-hydroxypyrrole-2,5-dione (PubChem CID 54712707) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-benzyl-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzyl-4-hydroxypyrrole-2,5-dione
PubChem CID54712707
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-benzyl-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(Cc2ccccc2)=C1O
InChIInChI=1S/C11H9NO3/c13-9-8(10(14)12-11(9)15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13,14,15)
InChIKeyCCOSQXOBIBKZAU-UHFFFAOYSA-N
XLogP0.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.70
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-benzyl-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-benzyl-4-hydroxypyrrole-2,5-dione (CID 54712707) is 3-benzyl-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-benzyl-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-benzyl-4-hydroxypyrrole-2,5-dione is O=C1NC(=O)C(Cc2ccccc2)=C1O.
What is the InChIKey of 3-benzyl-4-hydroxypyrrole-2,5-dione?
The InChIKey is CCOSQXOBIBKZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c13-9-8(10(14)12-11(9)15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13,14,15).
What are the key properties of 3-benzyl-4-hydroxypyrrole-2,5-dione?
3-benzyl-4-hydroxypyrrole-2,5-dione has a molecular weight of 203.20 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 54712707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).