[1-(furan-2-yl)ethylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase ID: 84285
• Molecular Formular: C12H9Cl2N3O3
• Molecular Mass: 314.12416
• Monoisotopic Mass: 313.00209652
• SMILES: n1c(cc(cc1Cl)NC(=O)O/N=C(/c1ccco1)\C)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)O/N=C(/c1ccco1)\C
• InChI: InChI=1S/C12H9Cl2N3O3/c1-7(9-3-2-4-19-9)17-20-12(18)15-8-5-10(13)16-11(14)6-8/h2-6H,1H3,(H,15,16,18)
• InChIKey: MAGHHKLXTMQHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(furan-2-yl)ethylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC Traditional name: [1-(furan-2-yl)ethylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• Synonyms: 2,6-dichloro-4-{[({[1-(2-furyl)ethylidene]amino}oxy)carbonyl]amino}pyridine

Database IDs

• MDL Number: MFCD00125010
• PubChem SID: 162071401
• PubChem CID: 5938046

CALCULATED PROPERTIES

• Acid pKa: 11.965467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0819829
• LogD (pH = 7.4): 3.0819716
• Log P: 3.081983
• Molar Refractivity: 76.532 cm^3
• Polarizability: 28.08415 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true