3-(phenylamino)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 255116
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: [nH]1c(cc2c(c1=O)cccc2)Nc1ccccc1
• Canonical SMILES: O=c1[nH]c(Nc2ccccc2)cc2c1cccc2
• InChI: InChI=1S/C15H12N2O/c18-15-13-9-5-4-6-11(13)10-14(17-15)16-12-7-2-1-3-8-12/h1-10H,(H2,16,17,18)
• InChIKey: UZQIOQVHUUAJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 3-(phenylamino)-2H-isoquinolin-1-one
• Synonyms: 3-anilinoisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD06405085
• PubChem SID: 164311026
• PubChem CID: 2142225

CALCULATED PROPERTIES

• Acid pKa: 12.959645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8944657
• LogD (pH = 7.4): 2.8945115
• Log P: 2.8945131
• Molar Refractivity: 82.7048 cm^3
• Polarizability: 26.6827 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%