2H,3H,6H,7H,8H-[1,4]dioxino[2,3-f]indole-7,8-dione

• ChemBase ID: 121606
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: c12c(NC(=O)C1=O)cc1c(c2)OCCO1
• Canonical SMILES: O=C1C(=O)Nc2c1cc1OCCOc1c2
• InChI: InChI=1S/C10H7NO4/c12-9-5-3-7-8(15-2-1-14-7)4-6(5)11-10(9)13/h3-4H,1-2H2,(H,11,12,13)
• InChIKey: LPLGAWXVXLFCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,6H,7H,8H-[1,4]dioxino[2,3-f]indole-7,8-dione
• IUPAC Traditional name: 2H,3H,6H-[1,4]dioxino[2,3-f]indole-7,8-dione
• Synonyms: 2H-[1,4]dioxino[2,3-f]indole-7,8(3H,6H)-dione; 2,3-dihydro-6H-[1,4]dioxino[2,3-f]indole-7,8-dione

Database IDs

• MDL Number: MFCD06336764
• PubChem SID: 162215959
• PubChem CID: 2029802

CALCULATED PROPERTIES

• Acid pKa: 8.929821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1145227
• LogD (pH = 7.4): 1.102678
• Log P: 1.1146761
• Molar Refractivity: 51.4324 cm^3
• Polarizability: 18.937647 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%