1-(3-nitrophenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 84848
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: [N+](=O)(c1cc(ccc1)C(=O)/C=C/c1ccccc1)[O-]
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])/C=C/c1ccccc1
• InChI: InChI=1S/C15H11NO3/c17-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)16(18)19/h1-11H
• InChIKey: MJXRQBATDWPDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(3-nitrophenyl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(3-Nitrophenyl)-3-phenylprop-2-en-1-one; 3'-Nitrochalcone

Database IDs

• CAS Number: 16619-21-9
• MDL Number: MFCD00024514
• PubChem SID: 162071964
• PubChem CID: 5712110

CALCULATED PROPERTIES

• Acid pKa: 16.51544
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8303094
• LogD (pH = 7.4): 3.8303094
• Log P: 3.8303094
• Molar Refractivity: 74.2017 cm^3
• Polarizability: 27.182856 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful