4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 243660
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N1C(=O)C(c2c(C1=O)cccc2)(C)C
• Canonical SMILES: O=C1NC(=O)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C11H11NO2/c1-11(2)8-6-4-3-5-7(8)9(13)12-10(11)14/h3-6H,1-2H3,(H,12,13,14)
• InChIKey: VSRVOIDBBCKMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 4,4-dimethyl-2H-isoquinoline-1,3-dione
• Synonyms: 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD00666096
• PubChem SID: 164299570
• PubChem CID: 338030

CALCULATED PROPERTIES

• Acid pKa: 7.837398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7040477
• LogD (pH = 7.4): 1.5729018
• Log P: 1.772589
• Molar Refractivity: 52.4417 cm^3
• Polarizability: 19.86957 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.075

Product Information

• Purity: 95%