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

• ChemBase ID: 85972
• Molecular Formular: C13H7Cl3N2O2
• Molecular Mass: 329.56588
• Monoisotopic Mass: 327.95731051
• SMILES: N(=C\c1cc(c(cc1)Cl)Cl)/OC(=O)c1cccnc1Cl
• Canonical SMILES: Clc1cc(/C=N/OC(=O)c2cccnc2Cl)ccc1Cl
• InChI: InChI=1S/C13H7Cl3N2O2/c14-10-4-3-8(6-11(10)15)7-18-20-13(19)9-2-1-5-17-12(9)16/h1-7H
• InChIKey: AAWVVZYMMAEGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00832730
• PubChem SID: 162073088
• PubChem CID: 9582892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7069316
• LogD (pH = 7.4): 4.706934
• Log P: 4.706934
• Molar Refractivity: 79.6045 cm^3
• Polarizability: 30.008757 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true