2-(1-methylpyrrolidin-2-yl)cyclohexan-1-one

• ChemBase ID: 247022
• Molecular Formular: C11H19NO
• Molecular Mass: 181.27466
• Monoisotopic Mass: 181.14666423
• SMILES: C1(C2N(CCC2)C)C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1C1CCCN1C
• InChI: InChI=1S/C11H19NO/c1-12-8-4-6-10(12)9-5-2-3-7-11(9)13/h9-10H,2-8H2,1H3
• InChIKey: WCSFWFSXBSMKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpyrrolidin-2-yl)cyclohexan-1-one
• IUPAC Traditional name: 2-(1-methylpyrrolidin-2-yl)cyclohexan-1-one
• Synonyms: 2-(1-methylpyrrolidin-2-yl)cyclohexan-1-one

Database IDs

• MDL Number: MFCD21949373
• PubChem SID: 164302932
• PubChem CID: 71683276

CALCULATED PROPERTIES

• Acid pKa: 19.826187
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4674536
• LogD (pH = 7.4): -0.20462303
• Log P: 1.9247204
• Molar Refractivity: 53.5346 cm^3
• Polarizability: 21.132408 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.489

Product Information

• Purity: 95%