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

C8H9NO4 — CID 11446725

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c1-6(10)13-5-4-9-7(11)2-3-8(9)12/h2-3H,4-5H2,1H3
InChIKeyRKLMLLIRTFSJRR-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.53
Rot. Bonds3

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

2-(2,5-dioxopyrrol-1-yl)ethyl acetate (PubChem CID 11446725) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl acetate
PubChem CID11446725
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c1-6(10)13-5-4-9-7(11)2-3-8(9)12/h2-3H,4-5H2,1H3
InChIKeyRKLMLLIRTFSJRR-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'}

Analyze 2-(2,5-dioxopyrrol-1-yl)ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl acetate?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl acetate (CID 11446725) is 2-(2,5-dioxopyrrol-1-yl)ethyl acetate.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl acetate?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl acetate is CC(=O)OCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl acetate?
The InChIKey is RKLMLLIRTFSJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-6(10)13-5-4-9-7(11)2-3-8(9)12/h2-3H,4-5H2,1H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl acetate?
2-(2,5-dioxopyrrol-1-yl)ethyl 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 2-(2,5-dioxopyrrol-1-yl)ethyl acetate is sourced from PubChem (CID 11446725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).