2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase ID: 129727
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c12OCOc1cc1CCNCc1c2
• Canonical SMILES: C1NCc2c(C1)cc1c(c2)OCO1
• InChI: InChI=1S/C10H11NO2/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10/h3-4,11H,1-2,5-6H2
• InChIKey: JHLDJOBIUVJSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC Traditional name: TDIQ
• Synonyms: TDIQ

Database IDs

• CAS Number: 15052-05-8
• PubChem SID: 162224016
• PubChem CID: 27013; 2752332
• Wikipedia Title: TDIQ

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8780072
• LogD (pH = 7.4): -0.46669126
• Log P: 1.1947166
• Molar Refractivity: 48.3825 cm^3
• Polarizability: 19.030293 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true