3-(dimethylamino)-2-(4-methoxybenzoyl)prop-2-enenitrile

• ChemBase ID: 77872
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: O(c1ccc(cc1)C(=O)/C(=C/N(C)C)/C#N)C
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H14N2O2/c1-15(2)9-11(8-14)13(16)10-4-6-12(17-3)7-5-10/h4-7,9H,1-3H3
• InChIKey: UHFQKFDTQWMNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-(4-methoxybenzoyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(dimethylamino)-2-(4-methoxybenzoyl)prop-2-enenitrile
• Synonyms: 2-[(Dimethylamino)methylene]-3-(4-methoxyphenyl)-3-oxopropanenitrile 95%

Database IDs

• CAS Number: 96219-74-8
• MDL Number: MFCD03453101
• PubChem SID: 162042715
• PubChem CID: 2804852

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5292434
• LogD (pH = 7.4): 1.5294065
• Log P: 1.5294087
• Molar Refractivity: 66.3298 cm^3
• Polarizability: 24.681469 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant