7-methoxy-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 188593
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)NC(=O)Cc2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)NC(=O)C2
• InChI: InChI=1S/C10H9NO3/c1-14-7-3-2-6-4-9(12)11-10(13)8(6)5-7/h2-3,5H,4H2,1H3,(H,11,12,13)
• InChIKey: AIDXWJHKQIWYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 7-methoxy-2,4-dihydroisoquinoline-1,3-dione

Database IDs

• PubChem SID: 164244503
• PubChem CID: 1427816

CALCULATED PROPERTIES

• Acid pKa: 7.875744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4996494
• LogD (pH = 7.4): 0.37787282
• Log P: 0.5159172
• Molar Refractivity: 49.8294 cm^3
• Polarizability: 18.743729 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds