3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione

C7H7NO4 — CID 67830917

IUPAC3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione
SMILESCC(=O)CC1=C(O)C(=O)NC1=O
InChIInChI=1S/C7H7NO4/c1-3(9)2-4-5(10)7(12)8-6(4)11/h2H2,1H3,(H2,8,10,11,12)
InChIKeyHGDRMBMLHIIZKX-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.57
Rot. Bonds2

About 3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione

3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione (PubChem CID 67830917) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione
PubChem CID67830917
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione
SMILESCC(=O)CC1=C(O)C(=O)NC1=O
InChIInChI=1S/C7H7NO4/c1-3(9)2-4-5(10)7(12)8-6(4)11/h2H2,1H3,(H2,8,10,11,12)
InChIKeyHGDRMBMLHIIZKX-UHFFFAOYSA-N
XLogP-0.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-4-hydroxypyrrole-2,5-dione
CID 66831455
3-Butyl-4-hydroxypyrrole-2,5-dione
CID 67068203
3-Hydroxy-4-propylpyrrole-2,5-dione
CID 154109819
3-Acetyl-4-hydroxy-1H-pyrrole-2,5-dione
CID 54731693
2-(4-Hydroxy-2,5-dioxopyrrol-3-yl)acetamide
CID 84074528
3-(4-Hydroxy-2,5-dioxopyrrol-3-yl)propanamide
CID 84074529

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione (CID 67830917) is 3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione is CC(=O)CC1=C(O)C(=O)NC1=O.
What is the InChIKey of 3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione?
The InChIKey is HGDRMBMLHIIZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-3(9)2-4-5(10)7(12)8-6(4)11/h2H2,1H3,(H2,8,10,11,12).
What are the key properties of 3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione?
3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione has a molecular weight of 169.14 g/mol, XLogP of -0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione is sourced from PubChem (CID 67830917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).