3-(pyrrolidin-1-yl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 255027
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1([nH]c(=O)c2c(c1)cccc2)N1CCCC1
• Canonical SMILES: O=c1[nH]c(cc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C13H14N2O/c16-13-11-6-2-1-5-10(11)9-12(14-13)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2,(H,14,16)
• InChIKey: YGHVWKFNYLLGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)-2H-isoquinolin-1-one
• Synonyms: 3-pyrrolidin-1-ylisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD03492125
• PubChem SID: 164310937
• PubChem CID: 12279888

CALCULATED PROPERTIES

• Acid pKa: 13.46095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9191648
• LogD (pH = 7.4): 2.0426114
• Log P: 2.0444562
• Molar Refractivity: 73.9821 cm^3
• Polarizability: 23.714067 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%