2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde

C12H14N2O4 — CID 159847598

IUPAC2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde
SMILESCCC1CC(N2C(=O)C=CC2=O)C(=O)N1CC=O
InChIInChI=1S/C12H14N2O4/c1-2-8-7-9(12(18)13(8)5-6-15)14-10(16)3-4-11(14)17/h3-4,6,8-9H,2,5,7H2,1H3
InChIKeyQZUQPQDHJIXNGG-UHFFFAOYSA-N
MW250.25 g/mol
LogP-0.51
Rot. Bonds4

About 2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde

2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde (PubChem CID 159847598) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde
PubChem CID159847598
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde
SMILESCCC1CC(N2C(=O)C=CC2=O)C(=O)N1CC=O
InChIInChI=1S/C12H14N2O4/c1-2-8-7-9(12(18)13(8)5-6-15)14-10(16)3-4-11(14)17/h3-4,6,8-9H,2,5,7H2,1H3
InChIKeyQZUQPQDHJIXNGG-UHFFFAOYSA-N
XLogP-0.51
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde?
The IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde (CID 159847598) is 2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde is CCC1CC(N2C(=O)C=CC2=O)C(=O)N1CC=O.
What is the InChIKey of 2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde?
The InChIKey is QZUQPQDHJIXNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-8-7-9(12(18)13(8)5-6-15)14-10(16)3-4-11(14)17/h3-4,6,8-9H,2,5,7H2,1H3.
What are the key properties of 2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde?
2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde has a molecular weight of 250.25 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dioxopyrrol-1-yl)-5-ethyl-2-oxopyrrolidin-1-yl]acetaldehyde is sourced from PubChem (CID 159847598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).