2H,3H,4H,7H,8H,9H-[1,4]dioxepino[2,3-f]indole-8,9-dione

• ChemBase ID: 249792
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c12c(NC(=O)C1=O)cc1c(c2)OCCCO1
• Canonical SMILES: O=C1Nc2c(C1=O)cc1c(c2)OCCCO1
• InChI: InChI=1S/C11H9NO4/c13-10-6-4-8-9(16-3-1-2-15-8)5-7(6)12-11(10)14/h4-5H,1-3H2,(H,12,13,14)
• InChIKey: ZLHXIDMTRDXRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,7H,8H,9H-[1,4]dioxepino[2,3-f]indole-8,9-dione
• IUPAC Traditional name: 2H,3H,4H,7H-[1,4]dioxepino[2,3-f]indole-8,9-dione
• Synonyms: 3,4-dihydro-2H,7H-[1,4]dioxepino[2,3-f]indole-8,9-dione

Database IDs

• MDL Number: MFCD07323201
• PubChem SID: 164305702
• PubChem CID: 4962688

CALCULATED PROPERTIES

• Acid pKa: 8.931892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1744832
• LogD (pH = 7.4): 1.1626939
• Log P: 1.1746358
• Molar Refractivity: 56.2978 cm^3
• Polarizability: 20.760006 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%