1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 85507
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: [N+](=O)(c1cccc(c1)/C=C/C(=O)c1ccc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13NO3/c1-12-5-8-14(9-6-12)16(18)10-7-13-3-2-4-15(11-13)17(19)20/h2-11H,1H3
• InChIKey: SGCDUQWVNMXCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one; (2E)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one; (2E)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• Synonyms: 1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

Database IDs

• CAS Number: 57026-80-9
• MDL Number: MFCD00017029
• PubChem SID: 162072623
• PubChem CID: 5712222

CALCULATED PROPERTIES

• Acid pKa: 16.657173
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.343731
• LogD (pH = 7.4): 4.343731
• Log P: 4.343731
• Molar Refractivity: 79.2429 cm^3
• Polarizability: 28.946936 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%