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

• ChemBase ID: 80269
• Molecular Formular: C15H11NO4
• Molecular Mass: 269.25214
• Monoisotopic Mass: 269.06880784
• SMILES: [N+](=O)(c1c(cccc1)/C=C/C(=O)c1c(cccc1)O)[O-]
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H11NO4/c17-14-8-4-2-6-12(14)15(18)10-9-11-5-1-3-7-13(11)16(19)20/h1-10,17H
• InChIKey: FMSBHAKDHXMYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829472
• PubChem SID: 162067389
• PubChem CID: 5708671

CALCULATED PROPERTIES

• Acid pKa: 8.194104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.175873
• LogD (pH = 7.4): 4.1125402
• Log P: 4.176744
• Molar Refractivity: 76.1826 cm^3
• Polarizability: 27.802763 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true