3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid

C₁₀H₁₃NO₆ — CID 159459878

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

3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid (PubChem CID 159459878) has the molecular formula C₁₀H₁₃NO₆ and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
• PubChem CID: 159459878
• Molecular Formula: C₁₀H₁₃NO₆
• Molecular Weight: 243.21 g/mol
• Exact Mass: 243.07
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
• SMILES: CCC(=O)O.O=C(O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C7H7NO4.C3H6O2/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-2-3(4)5/h1-2H,3-4H2,(H,11,12);2H2,1H3,(H,4,5)
• InChIKey: LULMIVAFAACIQE-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.21
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid (CID 159459878) is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid is CCC(=O)O.O=C(O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid?

The InChIKey is LULMIVAFAACIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C3H6O2/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-2-3(4)5/h1-2H,3-4H2,(H,11,12);2H2,1H3,(H,4,5).

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid?

3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid has a molecular weight of 243.21 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid is sourced from PubChem (CID 159459878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159459878 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.