3-(2,5-dioxopyrrol-1-yl)butanoic acid

C8H9NO4 — CID 22568348

IUPAC3-(2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCC(CC(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c1-5(4-8(12)13)9-6(10)2-3-7(9)11/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyFDPUPBCSJWFZBY-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.23
Rot. Bonds3

About 3-(2,5-dioxopyrrol-1-yl)butanoic acid

3-(2,5-dioxopyrrol-1-yl)butanoic acid (PubChem CID 22568348) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)butanoic acid
PubChem CID22568348
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-(2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCC(CC(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c1-5(4-8(12)13)9-6(10)2-3-7(9)11/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyFDPUPBCSJWFZBY-UHFFFAOYSA-N
XLogP-0.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
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-(2,5-dioxopyrrol-1-yl)butanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)butanoic acid (CID 22568348) is 3-(2,5-dioxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)butanoic acid is CC(CC(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)butanoic acid?
The InChIKey is FDPUPBCSJWFZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5(4-8(12)13)9-6(10)2-3-7(9)11/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)butanoic acid?
3-(2,5-dioxopyrrol-1-yl)butanoic acid has a molecular weight of 183.16 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)butanoic acid is sourced from PubChem (CID 22568348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).