4-[(5E)-5-[(4-chlorophenyl)methylidene]-2-methanehydrazonoylcyclopent-1-en-1-yl]morpholine

• ChemBase ID: 230462
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: C\1(=C\c2ccc(Cl)cc2)/C(=C(CC1)/C=N/N)N1CCOCC1
• Canonical SMILES: N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc(cc2)Cl)/CC1
• InChI: InChI=1S/C17H20ClN3O/c18-16-5-1-13(2-6-16)11-14-3-4-15(12-20-19)17(14)21-7-9-22-10-8-21/h1-2,5-6,11-12H,3-4,7-10,19H2/b14-11+,20-12+
• InChIKey: HLVQASGOBVEBLJ-SVRYVPOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5E)-5-[(4-chlorophenyl)methylidene]-2-methanehydrazonoylcyclopent-1-en-1-yl]morpholine
• IUPAC Traditional name: 4-[(5E)-5-[(4-chlorophenyl)methylidene]-2-methanehydrazonoylcyclopent-1-en-1-yl]morpholine
• Synonyms: [3-(4-Chloro-benzylidene)-2-morpholin-4-yl-cyclopent-1-enylmethylene]-hydrazine

Database IDs

• MDL Number: MFCD02708603
• PubChem SID: 164286372
• PubChem CID: 6900187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1335638
• LogD (pH = 7.4): 2.2216399
• Log P: 2.2892022
• Molar Refractivity: 93.3296 cm^3
• Polarizability: 34.55825 Å^3
• Polar Surface Area: 50.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%