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

• ChemBase ID: 31522
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)CCC1)CCOc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCN1CCCC1=O
• InChI: 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
• InChIKey: KJOKEEBMLQVNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 4-[2-(2-Oxo-pyrrolidin-1-yl)-ethoxy]-benzaldehyde; 4-(2-(2-oxopyrrolidin-1-yl)ethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD07792888
• PubChem SID: 160994829
• PubChem CID: 6502012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0006186
• LogD (pH = 7.4): 1.0006187
• Log P: 1.0006187
• Molar Refractivity: 64.2908 cm^3
• Polarizability: 24.438614 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false