1-(2-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 83779
• Molecular Formular: C15H11NO4
• Molecular Mass: 269.25214
• Monoisotopic Mass: 269.06880784
• SMILES: [N+](=O)(c1cc(ccc1)/C=C/C(=O)c1ccccc1O)[O-]
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H11NO4/c17-14-7-2-1-6-13(14)15(18)9-8-11-4-3-5-12(10-11)16(19)20/h1-10,17H
• InChIKey: JIPHTRVDCNBHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• Synonyms: 1-(2-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00017028
• PubChem SID: 162070896
• PubChem CID: 5709315

CALCULATED PROPERTIES

• Acid pKa: 7.694441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1739974
• LogD (pH = 7.4): 4.000021
• Log P: 4.176744
• Molar Refractivity: 76.1826 cm^3
• Polarizability: 27.799889 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true