4-(2,5-dioxopyrrol-1-yl)butanoate

C8H8NO4- — CID 22907752

IUPAC4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=C([O-])CCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4H,1-2,5H2,(H,12,13)/p-1
InChIKeyNCPQROHLJFARLL-UHFFFAOYSA-M
MW182.16 g/mol
LogP-1.56
Rot. Bonds4

About 4-(2,5-dioxopyrrol-1-yl)butanoate

4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 22907752) has the molecular formula C8H8NO4- and a molecular weight of 182.16 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID22907752
Molecular FormulaC8H8NO4-
Molecular Weight182.16 g/mol
Exact Mass182.05
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=C([O-])CCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4H,1-2,5H2,(H,12,13)/p-1
InChIKeyNCPQROHLJFARLL-UHFFFAOYSA-M
XLogP-1.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 22907752) is 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butanoate is O=C([O-])CCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is NCPQROHLJFARLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4H,1-2,5H2,(H,12,13)/p-1.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butanoate?
4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 182.16 g/mol, XLogP of -1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 22907752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).