2-benzoyl-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 77870
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: O=C(c1ccccc1)/C(=C/N(C)C)/C#N
• Canonical SMILES: CN(/C=C(/C(=O)c1ccccc1)\C#N)C
• InChI: InChI=1S/C12H12N2O/c1-14(2)9-11(8-13)12(15)10-6-4-3-5-7-10/h3-7,9H,1-2H3
• InChIKey: ZHLDDWYMGDGHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: 2-benzoyl-3-(dimethylamino)prop-2-enenitrile
• Synonyms: 2-[(Dimethylamino)methylene]-3-oxo-3-phenylpropanenitrile 95%

Database IDs

• CAS Number: 52200-09-6
• MDL Number: MFCD00120338
• PubChem SID: 162042713
• PubChem CID: 2804847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6869237
• LogD (pH = 7.4): 1.687078
• Log P: 1.6870799
• Molar Refractivity: 59.8666 cm^3
• Polarizability: 22.162401 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant