3-(dimethylamino)-2-(naphthalene-2-carbonyl)prop-2-enenitrile

• ChemBase ID: 77876
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: O=C(c1cc2ccccc2cc1)/C(=C/N(C)C)/C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H14N2O/c1-18(2)11-15(10-17)16(19)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,1-2H3
• InChIKey: JFTYRFVZROBFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-(naphthalene-2-carbonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(dimethylamino)-2-(naphthalene-2-carbonyl)prop-2-enenitrile
• Synonyms: 2-[(Dimethylamino)methylene]-3-(naphth-2-yl)-3-oxopropanenitrile 95%

Database IDs

• CAS Number: 96219-81-7
• MDL Number: MFCD03453104
• PubChem SID: 162042719
• PubChem CID: 14673999

CALCULATED PROPERTIES

• Log P: 2.6765566
• Molar Refractivity: 76.3168 cm^3
• Polarizability: 29.716076 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6764045
• LogD (pH = 7.4): 2.6765547

PROPERTIES

Safety Information

• Storage Warning: Irritant