2-cyano-N'-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetohydrazide

• ChemBase ID: 181485
• Molecular Formular: C13H13N3O5
• Molecular Mass: 291.25942
• Monoisotopic Mass: 291.08552053
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)NNC(=O)CC#N
• Canonical SMILES: COc1c2C(=O)OC(c2ccc1OC)NNC(=O)CC#N
• InChI: InChI=1S/C13H13N3O5/c1-19-8-4-3-7-10(11(8)20-2)13(18)21-12(7)16-15-9(17)5-6-14/h3-4,12,16H,5H2,1-2H3,(H,15,17)
• InChIKey: KMJGWAUOTXKUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N'-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetohydrazide
• IUPAC Traditional name: 2-cyano-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetohydrazide

Database IDs

• PubChem SID: 164237395
• PubChem CID: 3846379

CALCULATED PROPERTIES

• Acid pKa: 8.153706
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.21310611
• LogD (pH = 7.4): 0.14503281
• Log P: 0.21405004
• Molar Refractivity: 80.9338 cm^3
• Polarizability: 27.200964 Å^3
• Polar Surface Area: 109.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Ring/Chain tautomers (~5:1)
• Classification: Derivatives & analogs of Natural Compounds