1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 36975
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1cnccc1CN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1Cc1ccncc1
• InChI: InChI=1S/C10H12N2O/c13-10-2-1-7-12(10)8-9-3-5-11-6-4-9/h3-6H,1-2,7-8H2
• InChIKey: ROGIKWDBLZYABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• Synonyms: 1-(Pyridin-4-ylmethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 132312-62-0
• MDL Number: MFCD12028058
• PubChem SID: 161000282
• PubChem CID: 11745154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.04126351
• LogD (pH = 7.4): 0.14924784
• Log P: 0.15086746
• Molar Refractivity: 49.6103 cm^3
• Polarizability: 19.111513 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false