ethyl 2-(2,5-dioxopyrrol-1-yl)acetate

C8H9NO4 — CID 6539156

IUPACethyl 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c1-2-13-8(12)5-9-6(10)3-4-7(9)11/h3-4H,2,5H2,1H3
InChIKeyAPWRAEFIWMXQDD-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.53
Rot. Bonds3

About ethyl 2-(2,5-dioxopyrrol-1-yl)acetate

ethyl 2-(2,5-dioxopyrrol-1-yl)acetate (PubChem CID 6539156) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is ethyl 2-(2,5-dioxopyrrol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dioxopyrrol-1-yl)acetate
PubChem CID6539156
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Nameethyl 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c1-2-13-8(12)5-9-6(10)3-4-7(9)11/h3-4H,2,5H2,1H3
InChIKeyAPWRAEFIWMXQDD-UHFFFAOYSA-N
XLogP-0.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The IUPAC name of ethyl 2-(2,5-dioxopyrrol-1-yl)acetate (CID 6539156) is ethyl 2-(2,5-dioxopyrrol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,5-dioxopyrrol-1-yl)acetate is CCOC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of ethyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The InChIKey is APWRAEFIWMXQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-2-13-8(12)5-9-6(10)3-4-7(9)11/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(2,5-dioxopyrrol-1-yl)acetate?
ethyl 2-(2,5-dioxopyrrol-1-yl)acetate has a molecular weight of 183.16 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dioxopyrrol-1-yl)acetate is sourced from PubChem (CID 6539156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).