(3E)-2-(morpholin-4-yl)-3-[(4-nitrophenyl)methylidene]cyclopent-1-ene-1-carbaldehyde

• ChemBase ID: 228926
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: C\1(=C\c2ccc([N+](=O)[O-])cc2)/C(=C(CC1)C=O)N1CCOCC1
• Canonical SMILES: O=CC1=C(N2CCOCC2)/C(=C/c2ccc(cc2)[N+](=O)[O-])/CC1
• InChI: InChI=1S/C17H18N2O4/c20-12-15-4-3-14(17(15)18-7-9-23-10-8-18)11-13-1-5-16(6-2-13)19(21)22/h1-2,5-6,11-12H,3-4,7-10H2/b14-11+
• InChIKey: PENJXXCAZORCIP-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2-(morpholin-4-yl)-3-[(4-nitrophenyl)methylidene]cyclopent-1-ene-1-carbaldehyde
• IUPAC Traditional name: (3E)-2-(morpholin-4-yl)-3-[(4-nitrophenyl)methylidene]cyclopent-1-ene-1-carbaldehyde
• Synonyms: 2-Morpholin-4-yl-3-(4-nitro-benzylidene)-cyclopent-1-enecarbaldehyde

Database IDs

• MDL Number: MFCD02708609
• PubChem SID: 164284836
• PubChem CID: 2322923

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8906791
• LogD (pH = 7.4): 1.9087209
• Log P: 1.9089558
• Molar Refractivity: 89.3083 cm^3
• Polarizability: 32.496017 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%