4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde

C13H15NO3 — CID 6502012

IUPAC4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCN2CCCC2=O)cc1
InChIInChI=1S/C13H15NO3/c15-10-11-3-5-12(6-4-11)17-9-8-14-7-1-2-13(14)16/h3-6,10H,1-2,7-9H2
InChIKeyKJOKEEBMLQVNNN-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.50
Rot. Bonds5

About 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde

4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde (PubChem CID 6502012) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde
PubChem CID6502012
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCN2CCCC2=O)cc1
InChIInChI=1S/C13H15NO3/c15-10-11-3-5-12(6-4-11)17-9-8-14-7-1-2-13(14)16/h3-6,10H,1-2,7-9H2
InChIKeyKJOKEEBMLQVNNN-UHFFFAOYSA-N
XLogP1.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-Ethoxy-N-(tetrahydro-2-furanylmethyl)benzamide
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4-(2-Morpholin-4-yl-2-oxo-ethoxy)-benzaldehyde
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4-[2-(2-Oxopyrrolidin-1-yl)ethoxy]benzoic acid
CID 6497235
Acetophenone, 4'-morpholinocarbonylmethoxy-
CID 34762
3-Methoxy-4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
CID 2517806
p-(2-(Dimethylamino)ethoxy)benzaldehyde
CID 84823
3-[2-(2-Oxo-pyrrolidin-1-yl)-ethoxy]-benzoic acid
CID 6498770
1-(4-Pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 9208868
1-(4-Ethoxybenzoyl)pyrrolidine
CID 721195

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde?
The IUPAC name of 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde (CID 6502012) is 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde is O=Cc1ccc(OCCN2CCCC2=O)cc1.
What is the InChIKey of 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde?
The InChIKey is KJOKEEBMLQVNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-10-11-3-5-12(6-4-11)17-9-8-14-7-1-2-13(14)16/h3-6,10H,1-2,7-9H2.
What are the key properties of 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde?
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde has a molecular weight of 233.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 6502012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).