2-(propan-2-yl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 180467
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1(=O)n(ccc2ccccc12)C(C)C
• Canonical SMILES: CC(n1ccc2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H13NO/c1-9(2)13-8-7-10-5-3-4-6-11(10)12(13)14/h3-9H,1-2H3
• InChIKey: JOAKYORQSQTACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-isopropylisoquinolin-1-one
• Synonyms: 2-Isopropyl-1-isoquinolinone

Database IDs

• CAS Number: 101712-97-4
• PubChem SID: 164236377
• PubChem CID: 14438177

CALCULATED PROPERTIES

• Polarizability: 21.473715 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3212888
• LogD (pH = 7.4): 2.3212888
• Log P: 2.3212888
• Molar Refractivity: 57.4999 cm^3