1-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase ID: 121463
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: N1(C(=O)CC(=O)c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C1CC(=O)c2c(N1c1ccccc1)cccc2
• InChI: InChI=1S/C15H11NO2/c17-14-10-15(18)16(11-6-2-1-3-7-11)13-9-5-4-8-12(13)14/h1-9H,10H2
• InChIKey: JGYPPHHQPBWHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 1-phenyl-3H-quinoline-2,4-dione
• Synonyms: 1-phenylquinoline-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD01822835
• PubChem SID: 162215816
• PubChem CID: 2146183

CALCULATED PROPERTIES

• Acid pKa: 7.5675664
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4025035
• LogD (pH = 7.4): 2.1811166
• Log P: 2.4062023
• Molar Refractivity: 67.9177 cm^3
• Polarizability: 25.94803 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%