(8Z)-8-(hydroxyimino)-2H,3H,6H,7H,8H-[1,4]dioxino[2,3-f]indol-7-one

• ChemBase ID: 232485
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: C\1(=N\O)/c2c(NC1=O)cc1c(c2)OCCO1
• Canonical SMILES: O/N=C/1\C(=O)Nc2c1cc1OCCOc1c2
• InChI: InChI=1S/C10H8N2O4/c13-10-9(12-14)5-3-7-8(4-6(5)11-10)16-2-1-15-7/h3-4,14H,1-2H2,(H,11,12,13)
• InChIKey: FRWLGSXBAVUPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621691
• PubChem SID: 164288395
• PubChem CID: 5924080

CALCULATED PROPERTIES

• Acid pKa: 5.7674937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2875812
• LogD (pH = 7.4): -1.0962855
• Log P: 0.47415587
• Molar Refractivity: 55.2541 cm^3
• Polarizability: 20.304058 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%