5-benzoylisoquinoline

• ChemBase ID: 237163
• Molecular Formular: C16H11NO
• Molecular Mass: 233.26464
• Monoisotopic Mass: 233.08406398
• SMILES: c1(C(=O)c2ccccc2)c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)c1ccccc1
• InChI: InChI=1S/C16H11NO/c18-16(12-5-2-1-3-6-12)15-8-4-7-13-11-17-10-9-14(13)15/h1-11H
• InChIKey: DOZLCLPBMORBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoylisoquinoline
• IUPAC Traditional name: 5-benzoylisoquinoline
• Synonyms: 5-benzoylisoquinoline

Database IDs

• MDL Number: MFCD17393685
• PubChem SID: 164293073
• PubChem CID: 55119329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1846313
• LogD (pH = 7.4): 3.2041473
• Log P: 3.2044032
• Molar Refractivity: 70.9268 cm^3
• Polarizability: 28.697124 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.154

Product Information

• Purity: 95%