4-[(5E)-5-[(4-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine

• ChemBase ID: 229117
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: [N+](=O)(c1ccc(/C=C\2/C(=CCC2)N2CCOCC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/C=C/1\CCC=C1N1CCOCC1
• InChI: InChI=1S/C16H18N2O3/c19-18(20)15-6-4-13(5-7-15)12-14-2-1-3-16(14)17-8-10-21-11-9-17/h3-7,12H,1-2,8-11H2/b14-12+
• InChIKey: DVVNPMOMGFZSMF-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5E)-5-[(4-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine
• IUPAC Traditional name: 4-[(5E)-5-[(4-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine
• Synonyms: 4-[5-(4-Nitro-benzylidene)-cyclopent-1-enyl]-morpholine

Database IDs

• MDL Number: MFCD06660587
• PubChem SID: 164285027
• PubChem CID: 5894919

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9194611
• LogD (pH = 7.4): 2.610296
• Log P: 2.6325183
• Molar Refractivity: 84.2345 cm^3
• Polarizability: 30.562748 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%