4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate

C9H9NO6 — CID 58818752

IUPAC4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H9NO6/c1-15-8(13)4-5-9(14)16-10-6(11)2-3-7(10)12/h4-5H,2-3H2,1H3
InChIKeyHCMATKKCKGLMEQ-UHFFFAOYSA-N
MW227.17 g/mol
LogP-0.68
Rot. Bonds3

About 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate (PubChem CID 58818752) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate
PubChem CID58818752
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H9NO6/c1-15-8(13)4-5-9(14)16-10-6(11)2-3-7(10)12/h4-5H,2-3H2,1H3
InChIKeyHCMATKKCKGLMEQ-UHFFFAOYSA-N
XLogP-0.68
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-1-yl) 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate (CID 58818752) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate?
The InChIKey is HCMATKKCKGLMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-15-8(13)4-5-9(14)16-10-6(11)2-3-7(10)12/h4-5H,2-3H2,1H3.
What are the key properties of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate?
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate has a molecular weight of 227.17 g/mol, XLogP of -0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate is sourced from PubChem (CID 58818752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).