3-(dimethylamino)-2-(2-nitrophenyl)prop-2-enal

• ChemBase ID: 81235
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: [N+](=O)(c1ccccc1/C(=C/N(C)C)/C=O)[O-]
• Canonical SMILES: O=C/C(=C\N(C)C)/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O3/c1-12(2)7-9(8-14)10-5-3-4-6-11(10)13(15)16/h3-8H,1-2H3
• InChIKey: PSNHGTBTKGIRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-(2-nitrophenyl)prop-2-enal
• IUPAC Traditional name: 3-(dimethylamino)-2-(2-nitrophenyl)prop-2-enal
• Synonyms: 3-(dimethylamino)-2-(2-nitrophenyl)acrylaldehyde

Database IDs

• CAS Number: 53868-36-3
• MDL Number: MFCD00052674
• PubChem SID: 162068354
• PubChem CID: 2777101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4209421
• LogD (pH = 7.4): 1.5681969
• Log P: 1.570438
• Molar Refractivity: 61.8473 cm^3
• Polarizability: 22.44975 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true