3-bromo-1-ethyl-1H,4H,7H-[1,3]dioxolo[4,5-g]cinnolin-4-one

• ChemBase ID: 87154
• Molecular Formular: C11H9BrN2O3
• Molecular Mass: 297.10476
• Monoisotopic Mass: 295.97965416
• SMILES: n1c(c(=O)c2cc3c(cc2n1CC)OCO3)Br
• Canonical SMILES: CCn1nc(Br)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C11H9BrN2O3/c1-2-14-7-4-9-8(16-5-17-9)3-6(7)10(15)11(12)13-14/h3-4H,2,5H2,1H3
• InChIKey: PEKXZCZTNAVIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-ethyl-1H,4H,7H-[1,3]dioxolo[4,5-g]cinnolin-4-one
• IUPAC Traditional name: 3-bromo-1-ethyl-7H-[1,3]dioxolo[4,5-g]cinnolin-4-one
• Synonyms: 3-bromo-1-ethyl-1,4-dihydro[1,3]dioxolo[4,5-g]cinnolin-4-one

Database IDs

• MDL Number: MFCD00179129
• PubChem SID: 162074270
• PubChem CID: 94107

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.3424463
• LogD (pH = 7.4): 2.3424463
• Log P: 2.3424463
• Molar Refractivity: 74.7136 cm^3
• Polarizability: 24.277145 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0