2-(3-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 182081
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: C1(=CC(=O)C=CC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1=CC(=O)C=CC1=O
• InChI: InChI=1S/C13H10O3/c1-16-11-4-2-3-9(7-11)12-8-10(14)5-6-13(12)15/h2-8H,1H3
• InChIKey: YHKAYAODLJOKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-(3-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione

Database IDs

• PubChem SID: 164237991
• PubChem CID: 927912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5345304
• LogD (pH = 7.4): 2.5345304
• Log P: 2.5345304
• Molar Refractivity: 61.9441 cm^3
• Polarizability: 22.892529 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds