5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde

C11H12N2O4 — CID 66069489

IUPAC5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C=O)o1
InChIInChI=1S/C11H12N2O4/c1-2-8-11(16)12-9(15)5-13(8)10-4-3-7(6-14)17-10/h3-4,6,8H,2,5H2,1H3,(H,12,15,16)
InChIKeyANSSNDVEFNZKOF-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.33
Rot. Bonds3

About 5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde

5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde (PubChem CID 66069489) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde
PubChem CID66069489
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C=O)o1
InChIInChI=1S/C11H12N2O4/c1-2-8-11(16)12-9(15)5-13(8)10-4-3-7(6-14)17-10/h3-4,6,8H,2,5H2,1H3,(H,12,15,16)
InChIKeyANSSNDVEFNZKOF-UHFFFAOYSA-N
XLogP0.33
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde (CID 66069489) is 5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde is CCC1C(=O)NC(=O)CN1c1ccc(C=O)o1.
What is the InChIKey of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde?
The InChIKey is ANSSNDVEFNZKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-8-11(16)12-9(15)5-13(8)10-4-3-7(6-14)17-10/h3-4,6,8H,2,5H2,1H3,(H,12,15,16).
What are the key properties of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde?
5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde has a molecular weight of 236.23 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-3,5-dioxopiperazin-1-yl)furan-2-carbaldehyde is sourced from PubChem (CID 66069489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).