[(2-chloro-6-fluorophenyl)methylidene]amino 2-chloropyridine-3-carboxylate

• ChemBase ID: 96368
• Molecular Formular: C13H7Cl2FN2O2
• Molecular Mass: 313.1112832
• Monoisotopic Mass: 311.98686105
• SMILES: N(=C\c1c(cccc1F)Cl)/OC(=O)c1cccnc1Cl
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C13H7Cl2FN2O2/c14-10-4-1-5-11(16)9(10)7-18-20-13(19)8-3-2-6-17-12(8)15/h1-7H
• InChIKey: YPAYEOPMCQRFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-6-fluorophenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: [(2-chloro-6-fluorophenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• Synonyms: 2-chloro-3-[({[(2-chloro-6-fluorophenyl)methylene]amino}oxy)carbonyl]pyridine

Database IDs

• MDL Number: MFCD01934447
• PubChem SID: 162083017
• PubChem CID: 9582321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2455907
• LogD (pH = 7.4): 4.245591
• Log P: 4.245591
• Molar Refractivity: 75.0161 cm^3
• Polarizability: 27.82628 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true