(4Z)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 250880
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C\1(=C/OCC)/C(=O)NC(=O)c2c1cccc2
• Canonical SMILES: CCO/C=C/1\C(=O)NC(=O)c2c1cccc2
• InChI: InChI=1S/C12H11NO3/c1-2-16-7-10-8-5-3-4-6-9(8)11(14)13-12(10)15/h3-7H,2H2,1H3,(H,13,14,15)/b10-7-
• InChIKey: UPFHOYKZRKIAIQ-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: (4Z)-4-(ethoxymethylidene)-2H-isoquinoline-1,3-dione
• Synonyms: (4Z)-4-(ethoxymethylene)isoquinoline-1,3(2H,4H)-dione

Database IDs

• CAS Number: 18630-93-8
• MDL Number: MFCD08271808
• PubChem SID: 164306790
• PubChem CID: 7131603

CALCULATED PROPERTIES

• Acid pKa: 8.1287155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1416473
• LogD (pH = 7.4): 1.0692168
• Log P: 1.1428523
• Molar Refractivity: 59.2216 cm^3
• Polarizability: 22.241943 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%