4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate

C13H12N2O7 — CID 122487350

IUPAC4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OC2CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C13H12N2O7/c1-6-4-7(12(19)14-6)21-10(17)2-3-11(18)22-8-5-9(16)15-13(8)20/h2-3,7-8H,1,4-5H2,(H,14,19)(H,15,16,20)/b3-2+
InChIKeyBEGIUPBKIVTUNF-NSCUHMNNSA-N
MW308.25 g/mol
LogP-1.55
Rot. Bonds4

About 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate

4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate (PubChem CID 122487350) has the molecular formula C13H12N2O7 and a molecular weight of 308.25 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
PubChem CID122487350
Molecular FormulaC13H12N2O7
Molecular Weight308.25 g/mol
Exact Mass308.06
IUPAC Name4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OC2CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C13H12N2O7/c1-6-4-7(12(19)14-6)21-10(17)2-3-11(18)22-8-5-9(16)15-13(8)20/h2-3,7-8H,1,4-5H2,(H,14,19)(H,15,16,20)/b3-2+
InChIKeyBEGIUPBKIVTUNF-NSCUHMNNSA-N
XLogP-1.55
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate (CID 122487350) is 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate is C=C1CC(OC(=O)/C=C/C(=O)OC2CC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The InChIKey is BEGIUPBKIVTUNF-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H12N2O7/c1-6-4-7(12(19)14-6)21-10(17)2-3-11(18)22-8-5-9(16)15-13(8)20/h2-3,7-8H,1,4-5H2,(H,14,19)(H,15,16,20)/b3-2+.
What are the key properties of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate has a molecular weight of 308.25 g/mol, XLogP of -1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 122487350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).