(2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61316
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: C\1(=C/c2cnccc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C/c1cccnc1)/C2=O
• InChI: InChI=1S/C14H9NO3/c16-10-3-4-11-12(7-10)18-13(14(11)17)6-9-2-1-5-15-8-9/h1-8,16H/b13-6+
• InChIKey: COMFMRLAYLUJAZ-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
• Synonyms: (2E)-6-Hydroxy-2-(pyridin-3-ylmethylene)-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD03854192
• PubChem SID: 162027057
• PubChem CID: 907678

CALCULATED PROPERTIES

• Acid pKa: 7.6526284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6241618
• LogD (pH = 7.4): 1.4890283
• Log P: 1.6810366
• Molar Refractivity: 66.8703 cm^3
• Polarizability: 24.977583 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds