3-[4-(dimethylamino)phenyl]-1-(2-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 83288
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: [N+](=O)(c1c(cccc1)C(=O)/C=C/c1ccc(cc1)N(C)C)[O-]
• Canonical SMILES: O=C(c1ccccc1[N+](=O)[O-])/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H16N2O3/c1-18(2)14-10-7-13(8-11-14)9-12-17(20)15-5-3-4-6-16(15)19(21)22/h3-12H,1-2H3
• InChIKey: WWBZSFNCVAEBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
• Synonyms: 3-[4-(Dimethylamino)phenyl]-1-(2-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00098924
• PubChem SID: 162070407
• PubChem CID: 5709144

CALCULATED PROPERTIES

• Acid pKa: 16.085293
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8704221
• LogD (pH = 7.4): 3.9374285
• Log P: 3.9383533
• Molar Refractivity: 88.6303 cm^3
• Polarizability: 32.00853 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant