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

C8H9NO4 — CID 22630718

IUPAC2-(2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c1-2-5(8(12)13)9-6(10)3-4-7(9)11/h3-5H,2H2,1H3,(H,12,13)
InChIKeyQWJIUYWHYILJMQ-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.23
Rot. Bonds3

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

2-(2,5-dioxopyrrol-1-yl)butanoic acid (PubChem CID 22630718) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)butanoic acid
PubChem CID22630718
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-(2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c1-2-5(8(12)13)9-6(10)3-4-7(9)11/h3-5H,2H2,1H3,(H,12,13)
InChIKeyQWJIUYWHYILJMQ-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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Related Compounds

2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutanoic acid
CID 16782869
2-(2,5-Dioxopyrrol-1-yl)propanoic acid
CID 319936
2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pent-4-ynoic acid
CID 81768672
2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4-(methylsulfanyl)butanoic acid
CID 319937
N-fumaryl-l-alanine
CID 1088478
(R)-2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
CID 1088479
N-maleoyl-l-valine
CID 11651318
2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)-3-methylpentanoic acid
CID 16790024
Maleimidocaproic acid
CID 22352954
N-(1-carboxypropyl)-(5h)-pyrrol-5-one
CID 129882545
N-acryloyl-N-methyl-l-valine
CID 162719603
2-(2,5-Dioxopyrrol-1-yl)-4-methylpentanoic acid
CID 319939

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)butanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)butanoic acid (CID 22630718) is 2-(2,5-dioxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)butanoic acid is CCC(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)butanoic acid?
The InChIKey is QWJIUYWHYILJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-2-5(8(12)13)9-6(10)3-4-7(9)11/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)butanoic acid?
2-(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 2-(2,5-dioxopyrrol-1-yl)butanoic acid is sourced from PubChem (CID 22630718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).