1-propylpyrrolidin-2-one

• ChemBase ID: 294067
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: O=C1N(CCC)CCC1
• Canonical SMILES: CCCN1CCCC1=O
• InChI: InChI=1S/C7H13NO/c1-2-5-8-6-3-4-7(8)9/h2-6H2,1H3
• InChIKey: DCALJVULAGICIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propylpyrrolidin-2-one
• IUPAC Traditional name: 1-propylpyrrolidin-2-one
• Synonyms: 1-Propylpyrrolidin-2-one

Database IDs

• CAS Number: 3470-99-3
• MDL Number: MFCD09749878
• PubChem SID: 180679598
• PubChem CID: 566544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.523397
• LogD (pH = 7.4): 0.5233971
• Log P: 0.5233971
• Molar Refractivity: 36.4272 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%