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

C6H5NO4 — CID 54731693

IUPAC3-acetyl-4-hydroxypyrrole-2,5-dione
SMILESCC(=O)C1=C(O)C(=O)NC1=O
InChIInChI=1S/C6H5NO4/c1-2(8)3-4(9)6(11)7-5(3)10/h1H3,(H2,7,9,10,11)
InChIKeyLOBUCBHHIBFQIS-UHFFFAOYSA-N
MW155.11 g/mol
LogP-0.96
Rot. Bonds1

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

3-acetyl-4-hydroxypyrrole-2,5-dione (PubChem CID 54731693) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is 3-acetyl-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-acetyl-4-hydroxypyrrole-2,5-dione
PubChem CID54731693
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Name3-acetyl-4-hydroxypyrrole-2,5-dione
SMILESCC(=O)C1=C(O)C(=O)NC1=O
InChIInChI=1S/C6H5NO4/c1-2(8)3-4(9)6(11)7-5(3)10/h1H3,(H2,7,9,10,11)
InChIKeyLOBUCBHHIBFQIS-UHFFFAOYSA-N
XLogP-0.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-acetyl-4-hydroxypyrrole-2,5-dione (CID 54731693) is 3-acetyl-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-acetyl-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-acetyl-4-hydroxypyrrole-2,5-dione is CC(=O)C1=C(O)C(=O)NC1=O.
What is the InChIKey of 3-acetyl-4-hydroxypyrrole-2,5-dione?
The InChIKey is LOBUCBHHIBFQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c1-2(8)3-4(9)6(11)7-5(3)10/h1H3,(H2,7,9,10,11).
What are the key properties of 3-acetyl-4-hydroxypyrrole-2,5-dione?
3-acetyl-4-hydroxypyrrole-2,5-dione has a molecular weight of 155.11 g/mol, XLogP of -0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 54731693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).