[(4-methoxyphenyl)methylidene]amino 2-chloropyridine-3-carboxylate

• ChemBase ID: 85974
• Molecular Formular: C14H11ClN2O3
• Molecular Mass: 290.70174
• Monoisotopic Mass: 290.0458199
• SMILES: N(=C\c1ccc(cc1)OC)/OC(=O)c1cccnc1Cl
• Canonical SMILES: COc1ccc(cc1)/C=N/OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C14H11ClN2O3/c1-19-11-6-4-10(5-7-11)9-17-20-14(18)12-3-2-8-16-13(12)15/h2-9H,1H3
• InChIKey: GSCQVTAFNGCGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: [(4-methoxyphenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• Synonyms: 2-chloro-3-[({[(4-methoxyphenyl)methylene]amino}oxy)carbonyl]pyridine

Database IDs

• MDL Number: MFCD01567049
• PubChem SID: 162073090
• PubChem CID: 9582894

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3411598
• LogD (pH = 7.4): 3.3411734
• Log P: 3.3411734
• Molar Refractivity: 76.4581 cm^3
• Polarizability: 28.66758 Å^3
• Polar Surface Area: 60.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true