1-(2-nitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 83968
• Molecular Formular: C13H9NO3S
• Molecular Mass: 259.28046
• Monoisotopic Mass: 259.03031415
• SMILES: [N+](=O)(c1c(cccc1)C(=O)/C=C/c1cccs1)[O-]
• Canonical SMILES: O=C(c1ccccc1[N+](=O)[O-])/C=C/c1cccs1
• InChI: InChI=1S/C13H9NO3S/c15-13(8-7-10-4-3-9-18-10)11-5-1-2-6-12(11)14(16)17/h1-9H
• InChIKey: HYLJONDFUAQNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178470
• PubChem SID: 162071084
• PubChem CID: 5709399

CALCULATED PROPERTIES

• Acid pKa: 14.38718
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7431908
• LogD (pH = 7.4): 3.7431908
• Log P: 3.7431908
• Molar Refractivity: 71.0916 cm^3
• Polarizability: 25.869764 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true