2-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 242362
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)CC#C
• Canonical SMILES: C#CCN1C(=O)Cc2c(C1=O)cccc2
• InChI: InChI=1S/C12H9NO2/c1-2-7-13-11(14)8-9-5-3-4-6-10(9)12(13)15/h1,3-6H,7-8H2
• InChIKey: YZYPZVSAWSEQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 2-(prop-2-yn-1-yl)-4H-isoquinoline-1,3-dione
• Synonyms: 2-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD14631783
• PubChem SID: 164298272
• PubChem CID: 10397859

CALCULATED PROPERTIES

• Acid pKa: 11.044208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1253463
• LogD (pH = 7.4): 1.125249
• Log P: 1.1253475
• Molar Refractivity: 55.8431 cm^3
• Polarizability: 20.61578 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.503

Product Information

• Purity: 95%