2-(4-chlorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid

• ChemBase ID: 35806
• Molecular Formular: C16H10ClNO3
• Molecular Mass: 299.7085
• Monoisotopic Mass: 299.03492087
• SMILES: c1(cn(c(=O)c2c1cccc2)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)n1cc(C(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H10ClNO3/c17-10-5-7-11(8-6-10)18-9-14(16(20)21)12-3-1-2-4-13(12)15(18)19/h1-9H,(H,20,21)
• InChIKey: MSLLYIWIWOXVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid
• Synonyms: 2-(4-Chlorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00140321
• PubChem SID: 160999113
• PubChem CID: 2766381

CALCULATED PROPERTIES

• Acid pKa: 2.9323294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7771595
• LogD (pH = 7.4): -0.18109795
• Log P: 3.300996
• Molar Refractivity: 78.9141 cm^3
• Polarizability: 29.948053 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false