2,3-dihydro-1H-pyrrolizin-2-one

• ChemBase ID: 796817
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: C1(=O)Cc2cccn2C1
• Canonical SMILES: O=C1Cn2c(C1)ccc2
• InChI: InChI=1S/C7H7NO/c9-7-4-6-2-1-3-8(6)5-7/h1-3H,4-5H2
• InChIKey: KQGYZHCCNMWIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-pyrrolizin-2-one
• IUPAC Traditional name: 1,3-dihydropyrrolizin-2-one
• Synonyms: 1H-Pyrrolizin-2(3H)-one

Database IDs

• CAS Number: 89059-09-6

CALCULATED PROPERTIES

• Acid pKa: 14.356566
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8655099
• LogD (pH = 7.4): 0.8655099
• Log P: 0.8655099
• Molar Refractivity: 33.8906 cm^3
• Polarizability: 12.899105 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%