4-(2,5-dioxopyrrolidin-1-yl)butanal

C8H11NO3 — CID 11126683

IUPAC4-(2,5-dioxopyrrolidin-1-yl)butanal
SMILESO=CCCCN1C(=O)CCC1=O
InChIInChI=1S/C8H11NO3/c10-6-2-1-5-9-7(11)3-4-8(9)12/h6H,1-5H2
InChIKeyOBHWJTNMEUKXQH-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.11
Rot. Bonds4

About 4-(2,5-dioxopyrrolidin-1-yl)butanal

4-(2,5-dioxopyrrolidin-1-yl)butanal (PubChem CID 11126683) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)butanal.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)butanal
PubChem CID11126683
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)butanal
SMILESO=CCCCN1C(=O)CCC1=O
InChIInChI=1S/C8H11NO3/c10-6-2-1-5-9-7(11)3-4-8(9)12/h6H,1-5H2
InChIKeyOBHWJTNMEUKXQH-UHFFFAOYSA-N
XLogP0.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)butanal?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)butanal (CID 11126683) is 4-(2,5-dioxopyrrolidin-1-yl)butanal.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)butanal?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)butanal is O=CCCCN1C(=O)CCC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)butanal?
The InChIKey is OBHWJTNMEUKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-6-2-1-5-9-7(11)3-4-8(9)12/h6H,1-5H2.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)butanal?
4-(2,5-dioxopyrrolidin-1-yl)butanal has a molecular weight of 169.18 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)butanal is sourced from PubChem (CID 11126683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).