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

• ChemBase ID: 795859
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: C1(=O)C(=CC(=O)C=C1)OC
• Canonical SMILES: COC1=CC(=O)C=CC1=O
• InChI: InChI=1S/C7H6O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3
• InChIKey: ZJKWJHONFFKJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxycyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-methoxy-p-benzoquinone
• Synonyms: 2-Methoxycyclohexa-2,5-diene-1,4-dione

Database IDs

• CAS Number: 2880-58-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6182835
• LogD (pH = 7.4): 0.6182835
• Log P: 0.6182835
• Molar Refractivity: 37.7474 cm^3
• Polarizability: 13.292168 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%