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

• ChemBase ID: 61352
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: C\1(=C\c2ncccc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1ccccn1)/C2=O
• InChI: InChI=1S/C14H9NO3/c16-10-4-5-11-12(8-10)18-13(14(11)17)7-9-3-1-2-6-15-9/h1-8,16H/b13-7-
• InChIKey: ZPLWADJKSRNLQP-QPEQYQDCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09259089
• PubChem SID: 162027093
• PubChem CID: 1576739

CALCULATED PROPERTIES

• Acid pKa: 7.6489077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.90142
• LogD (pH = 7.4): 1.7221036
• Log P: 1.9146976
• Molar Refractivity: 66.4232 cm^3
• Polarizability: 24.980282 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