5,6-dihydro-1H-indole-5,6-dione

• ChemBase ID: 127823
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: c1c[nH]c2=CC(=O)C(=O)C=c12
• Canonical SMILES: O=C1C=c2[nH]ccc2=CC1=O
• InChI: InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H
• InChIKey: IGGVVGHJSQSLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-1H-indole-5,6-dione
• IUPAC Traditional name: indole-5,6-quinone
• Synonyms: Indole-5,6-quinone

Database IDs

• PubChem SID: 162222141
• PubChem CID: 440728
• Wikipedia Title: Indole-5,6-quinone

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6350914
• LogD (pH = 7.4): 0.6486105
• Log P: 0.6487856
• Molar Refractivity: 42.1469 cm^3
• Polarizability: 14.583649 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true