4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid

C14H13NO4 — CID 21475570

IUPAC4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1N1C(=O)C=CC1=O
InChIInChI=1S/C14H13NO4/c16-12-8-9-13(17)15(12)11-6-2-1-4-10(11)5-3-7-14(18)19/h1-2,4,6,8-9H,3,5,7H2,(H,18,19)
InChIKeyHAYXWSLIUSODEB-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.52
Rot. Bonds5

About 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid

4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid (PubChem CID 21475570) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
PubChem CID21475570
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1N1C(=O)C=CC1=O
InChIInChI=1S/C14H13NO4/c16-12-8-9-13(17)15(12)11-6-2-1-4-10(11)5-3-7-14(18)19/h1-2,4,6,8-9H,3,5,7H2,(H,18,19)
InChIKeyHAYXWSLIUSODEB-UHFFFAOYSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.52
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 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid (CID 21475570) is 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid is O=C(O)CCCc1ccccc1N1C(=O)C=CC1=O.
What is the InChIKey of 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The InChIKey is HAYXWSLIUSODEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-12-8-9-13(17)15(12)11-6-2-1-4-10(11)5-3-7-14(18)19/h1-2,4,6,8-9H,3,5,7H2,(H,18,19).
What are the key properties of 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 21475570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).