(2E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 311139
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: [N+](=O)(c1cc(C(=O)/C=C/c2occc2)ccc1)[O-]
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])/C=C/c1ccco1
• InChI: InChI=1S/C13H9NO4/c15-13(7-6-12-5-2-8-18-12)10-3-1-4-11(9-10)14(16)17/h1-9H/b7-6+
• InChIKey: DUWCFILRTWWPFG-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one
• Synonyms: (2E)-3-(2-furyl)-1-(3-nitrophenyl)prop-2-en-1-one

Database IDs

• CAS Number: 132434-55-0
• MDL Number: MFCD01159067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.890556
• LogD (pH = 7.4): 2.890556
• Log P: 2.890556
• Molar Refractivity: 65.5884 cm^3
• Polarizability: 24.08794 Å^3
• Polar Surface Area: 73.35 Å^2