(3E)-3-(quinolin-2-ylmethylidene)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 180455
• Molecular Formular: C18H12N2O
• Molecular Mass: 272.30068
• Monoisotopic Mass: 272.09496301
• SMILES: C1(=O)N/C(=C/c2nc3c(cc2)cccc3)/c2ccccc12
• Canonical SMILES: O=C1N/C(=C/c2ccc3c(n2)cccc3)/c2c1cccc2
• InChI: InChI=1S/C18H12N2O/c21-18-15-7-3-2-6-14(15)17(20-18)11-13-10-9-12-5-1-4-8-16(12)19-13/h1-11H,(H,20,21)/b17-11+
• InChIKey: JMPMXZYKZRDYCH-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(quinolin-2-ylmethylidene)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: (3E)-3-(quinolin-2-ylmethylidene)-2H-isoindol-1-one
• Synonyms: 1H-Isoindol-1-one, 2,3-dihydro-3-(2-quinolinylmethylene)-

Database IDs

• CAS Number: 13481-47-5
• PubChem SID: 164236365
• PubChem CID: 11039335

CALCULATED PROPERTIES

• Acid pKa: 11.315465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0069246
• LogD (pH = 7.4): 3.0133204
• Log P: 3.0134501
• Molar Refractivity: 82.5931 cm^3
• Polarizability: 32.28933 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true