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

• ChemBase ID: 41311
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1c(ccc(c1)C(=O)/C=C/N(C)C)[N+](=O)[O-]
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C11H12N2O3/c1-12(2)8-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-8H,1-2H3/b8-7+
• InChIKey: LIOPOMJNIUNMRH-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68760-11-2
• MDL Number: MFCD00121191
• PubChem SID: 162046074
• PubChem CID: 1475992

CALCULATED PROPERTIES

• Acid pKa: 16.948576
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1493592
• LogD (pH = 7.4): 1.7957625
• Log P: 1.8152055
• Molar Refractivity: 62.1377 cm^3
• Polarizability: 22.36286 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 154 °C; 151-154°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%