acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate

C8H9NO5 — CID 174719603

IUPACacetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
SMILESCC(=O)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO5/c1-5(10)14-8(13)4-9-6(11)2-3-7(9)12/h2-4H2,1H3
InChIKeyVCDKRVVDEJIUHB-UHFFFAOYSA-N
MW199.16 g/mol
LogP-0.77
Rot. Bonds2

About acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate

acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate (PubChem CID 174719603) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Nameacetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
PubChem CID174719603
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Nameacetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
SMILESCC(=O)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO5/c1-5(10)14-8(13)4-9-6(11)2-3-7(9)12/h2-4H2,1H3
InChIKeyVCDKRVVDEJIUHB-UHFFFAOYSA-N
XLogP-0.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The IUPAC name of acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate (CID 174719603) is acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate.
What is the SMILES notation for acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The canonical SMILES for acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate is CC(=O)OC(=O)CN1C(=O)CCC1=O.
What is the InChIKey of acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The InChIKey is VCDKRVVDEJIUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-5(10)14-8(13)4-9-6(11)2-3-7(9)12/h2-4H2,1H3.
What are the key properties of acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate?
acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate has a molecular weight of 199.16 g/mol, XLogP of -0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(2,5-dioxopyrrolidin-1-yl)acetate is sourced from PubChem (CID 174719603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).