4-[(5E)-5-[(3-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine

• ChemBase ID: 229118
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: [N+](=O)(c1cc(/C=C\2/C(=CCC2)N2CCOCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)/C=C/1\CCC=C1N1CCOCC1
• InChI: InChI=1S/C16H18N2O3/c19-18(20)15-5-1-3-13(12-15)11-14-4-2-6-16(14)17-7-9-21-10-8-17/h1,3,5-6,11-12H,2,4,7-10H2/b14-11+
• InChIKey: PFGIPZGMQLOJTL-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5E)-5-[(3-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine
• IUPAC Traditional name: 4-[(5E)-5-[(3-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine
• Synonyms: 4-[5-(3-Nitro-benzylidene)-cyclopent-1-enyl]-morpholine

Database IDs

• MDL Number: MFCD06660588
• PubChem SID: 164285028
• PubChem CID: 5809838

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9412904
• LogD (pH = 7.4): 2.6116166
• Log P: 2.6325183
• Molar Refractivity: 84.2345 cm^3
• Polarizability: 30.562725 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%