1-(azepan-4-yl)pyrrolidin-2-one

• ChemBase ID: 115755
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N1(C(=O)CCC1)C1CCNCCC1
• Canonical SMILES: O=C1CCCN1C1CCNCCC1
• InChI: InChI=1S/C10H18N2O/c13-10-4-2-8-12(10)9-3-1-6-11-7-5-9/h9,11H,1-8H2
• InChIKey: JCXQALFSGBDTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(azepan-4-yl)pyrrolidin-2-one
• Synonyms: 1-azepan-4-ylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD16652921
• PubChem SID: 162100495
• PubChem CID: 49657806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4267228
• LogD (pH = 7.4): -2.9790692
• Log P: -0.19481237
• Molar Refractivity: 51.9556 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.496

Product Information

• Purity: 95+%