2-hydroxycyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 127747
• Molecular Formular: C6H4O3
• Molecular Mass: 124.09416
• Monoisotopic Mass: 124.01604399
• SMILES: C1=CC(=O)C(=CC1=O)O
• Canonical SMILES: O=C1C=CC(=O)C(=C1)O
• InChI: InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
• InChIKey: GPLIMIJPIZGPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxycyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-hydroxy-1,4-benzoquinone
• Synonyms: 2-Hydroxy-p-benzoquinone; Hydroxy-1,4-benzoquinone

Database IDs

• CAS Number: 2474-72-8
• PubChem SID: 162222065
• PubChem CID: 151011
• Chemspider ID: 133103
• Unique Ingredient Identifier: C7I5HV2JFI
• Wikipedia Title: Hydroxy-1,4-benzoquinone

CALCULATED PROPERTIES

• Acid pKa: 8.5327835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5050537
• LogD (pH = 7.4): 0.47459987
• Log P: 0.50545615
• Molar Refractivity: 32.9962 cm^3
• Polarizability: 11.400752 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true