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

• ChemBase ID: 61184
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(C(=O)/C=C/N(C)C)cccc(c1)[N+](=O)[O-]
• Canonical SMILES: CN(/C=C/C(=O)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C11H12N2O3/c1-12(2)7-6-11(14)9-4-3-5-10(8-9)13(15)16/h3-8H,1-2H3/b7-6+
• InChIKey: CNGBILRLACOBKO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00024513
• PubChem SID: 162026925
• PubChem CID: 5375681

CALCULATED PROPERTIES

• Acid pKa: 17.011711
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.142063
• LogD (pH = 7.4): 1.7953514
• Log P: 1.8152055
• Molar Refractivity: 62.1377 cm^3
• Polarizability: 22.362558 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false