3-(prop-2-en-1-yloxy)azetidine

• ChemBase ID: 45968
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1CC(C1)OCC=C
• Canonical SMILES: C=CCOC1CNC1
• InChI: InChI=1S/C6H11NO/c1-2-3-8-6-4-7-5-6/h2,6-7H,1,3-5H2
• InChIKey: CYEPCOCPXFHKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yloxy)azetidine
• IUPAC Traditional name: 3-(prop-2-en-1-yloxy)azetidine
• Synonyms: 3-(Allyloxy)azetidine

Database IDs

• MDL Number: MFCD11848752
• PubChem SID: 162050731
• PubChem CID: 53409342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5750198
• LogD (pH = 7.4): -1.0020642
• Log P: 0.37963796
• Molar Refractivity: 32.6008 cm^3
• Polarizability: 13.029195 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false