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

• ChemBase ID: 228924
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: C\1(=C\c2cc([N+](=O)[O-])ccc2)/C(=C(CC1)C=O)N1CCOCC1
• Canonical SMILES: O=CC1=C(N2CCOCC2)/C(=C/c2cccc(c2)[N+](=O)[O-])/CC1
• InChI: InChI=1S/C17H18N2O4/c20-12-15-5-4-14(17(15)18-6-8-23-9-7-18)10-13-2-1-3-16(11-13)19(21)22/h1-3,10-12H,4-9H2/b14-10+
• InChIKey: DSBSXSXSJKFLBW-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02708599
• PubChem SID: 164284834
• PubChem CID: 2322905

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.891732
• LogD (pH = 7.4): 1.9087347
• Log P: 1.9089558
• Molar Refractivity: 89.3083 cm^3
• Polarizability: 32.495995 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%