3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal

C8H11NO3 — CID 58233681

IUPAC3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal
SMILESCC1CC(=O)N(CCC=O)C1=O
InChIInChI=1S/C8H11NO3/c1-6-5-7(11)9(8(6)12)3-2-4-10/h4,6H,2-3,5H2,1H3
InChIKeyXPQCGNBZYNINRV-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.03
Rot. Bonds3

About 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal

3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal (PubChem CID 58233681) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal
PubChem CID58233681
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal
SMILESCC1CC(=O)N(CCC=O)C1=O
InChIInChI=1S/C8H11NO3/c1-6-5-7(11)9(8(6)12)3-2-4-10/h4,6H,2-3,5H2,1H3
InChIKeyXPQCGNBZYNINRV-UHFFFAOYSA-N
XLogP-0.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal?
The IUPAC name of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal (CID 58233681) is 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal.
What is the SMILES notation for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal?
The canonical SMILES for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal is CC1CC(=O)N(CCC=O)C1=O.
What is the InChIKey of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal?
The InChIKey is XPQCGNBZYNINRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6-5-7(11)9(8(6)12)3-2-4-10/h4,6H,2-3,5H2,1H3.
What are the key properties of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal?
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal has a molecular weight of 169.18 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanal is sourced from PubChem (CID 58233681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).