4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione

C12H14N2O6 — CID 66628189

IUPAC4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione
SMILESO=C(O)CCCN1C(=O)C=CC1=O.O=C1CCC(=O)N1
InChIInChI=1S/C8H9NO4.C4H5NO2/c10-6-3-4-7(11)9(6)5-1-2-8(12)13;6-3-1-2-4(7)5-3/h3-4H,1-2,5H2,(H,12,13);1-2H2,(H,5,6,7)
InChIKeyRNSPYABFSNXMNH-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.80
Rot. Bonds4

About 4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione

4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione (PubChem CID 66628189) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione
PubChem CID66628189
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione
SMILESO=C(O)CCCN1C(=O)C=CC1=O.O=C1CCC(=O)N1
InChIInChI=1S/C8H9NO4.C4H5NO2/c10-6-3-4-7(11)9(6)5-1-2-8(12)13;6-3-1-2-4(7)5-3/h3-4H,1-2,5H2,(H,12,13);1-2H2,(H,5,6,7)
InChIKeyRNSPYABFSNXMNH-UHFFFAOYSA-N
XLogP-0.80
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)butanoic acid;pyrrolidine-2,5-dione?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione (CID 66628189) is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione is O=C(O)CCCN1C(=O)C=CC1=O.O=C1CCC(=O)N1.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione?
The InChIKey is RNSPYABFSNXMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4.C4H5NO2/c10-6-3-4-7(11)9(6)5-1-2-8(12)13;6-3-1-2-4(7)5-3/h3-4H,1-2,5H2,(H,12,13);1-2H2,(H,5,6,7).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione?
4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione has a molecular weight of 282.25 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione is sourced from PubChem (CID 66628189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).