[amino(4-methylphenyl)methylidene]amino 2-chloropyridine-4-carboxylate

• ChemBase ID: 86728
• Molecular Formular: C14H12ClN3O2
• Molecular Mass: 289.71698
• Monoisotopic Mass: 289.06180432
• SMILES: N(=C(\c1ccc(cc1)C)/N)/OC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Cc1ccc(cc1)/C(=N/OC(=O)c1ccnc(c1)Cl)/N
• InChI: InChI=1S/C14H12ClN3O2/c1-9-2-4-10(5-3-9)13(16)18-20-14(19)11-6-7-17-12(15)8-11/h2-8H,1H3,(H2,16,18)
• InChIKey: DUQNKZIBPZCDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(4-methylphenyl)methylidene]amino 2-chloropyridine-4-carboxylate
• IUPAC Traditional name: [amino(4-methylphenyl)methylidene]amino 2-chloropyridine-4-carboxylate
• Synonyms: O1-[(2-chloro-4-pyridyl)carbonyl]-4-methylbenzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00833039
• PubChem SID: 162073844
• PubChem CID: 9583152

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1864843
• LogD (pH = 7.4): 3.2072988
• Log P: 3.2075708
• Molar Refractivity: 77.6526 cm^3
• Polarizability: 29.017628 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true