furan-2-ylformamido 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 84280
• Molecular Formular: C11H6Cl2N2O4
• Molecular Mass: 301.08234
• Monoisotopic Mass: 299.97046204
• SMILES: n1c(cc(cc1Cl)C(=O)ONC(=O)c1ccco1)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)ONC(=O)c1ccco1
• InChI: InChI=1S/C11H6Cl2N2O4/c12-8-4-6(5-9(13)14-8)11(17)19-15-10(16)7-2-1-3-18-7/h1-5H,(H,15,16)
• InChIKey: YXZYFURVIFYQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-ylformamido 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: furan-2-ylformamido 2,6-dichloropyridine-4-carboxylate
• Synonyms: N-[(2,6-dichloroisonicotinoyl)oxy]-2-furamide

Database IDs

• MDL Number: MFCD00125006
• PubChem SID: 162071396
• PubChem CID: 2781799

CALCULATED PROPERTIES

• Acid pKa: 10.803681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5087879
• LogD (pH = 7.4): 2.508638
• Log P: 2.5087898
• Molar Refractivity: 68.6892 cm^3
• Polarizability: 25.47909 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true