(2E)-3-(dimethylamino)-2-[(E)-4-methylbenzoyl]prop-2-enenitrile

• ChemBase ID: 43739
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1c(ccc(c1)C(=O)/C(=C/N(C)C)/C#N)C
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O/c1-10-4-6-11(7-5-10)13(16)12(8-14)9-15(2)3/h4-7,9H,1-3H3/b12-9+
• InChIKey: FNUVUUPRYIYVRL-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-2-[(E)-4-methylbenzoyl]prop-2-enenitrile; 3-(dimethylamino)-2-(4-methylbenzoyl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(dimethylamino)-2-[(E)-4-methylbenzoyl]prop-2-enenitrile; 3-(dimethylamino)-2-(4-methylbenzoyl)prop-2-enenitrile
• Synonyms: 3-(Dimethylamino)-2-(4-methylbenzoyl)acrylonitrile; 3-(Dimethylamino)-2-(4-methylbenzoyl)acrylonitrile; 2-[(Dimethylamino)methylene]-3-(4-methylphenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 96232-41-6
• MDL Number: MFCD03453100
• PubChem SID: 162048502
• PubChem CID: 11458555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2003376
• LogD (pH = 7.4): 2.2004993
• Log P: 2.2005012
• Molar Refractivity: 64.9078 cm^3
• Polarizability: 23.92747 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

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

Product Information

• Purity: >95%