3-(dimethylamino)-2-(naphthalene-1-carbonyl)prop-2-enenitrile

• ChemBase ID: 77887
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: O=C(c1c2c(ccc1)cccc2)/C(=C/N(C)C)/C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C16H14N2O/c1-18(2)11-13(10-17)16(19)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,11H,1-2H3
• InChIKey: KVFHVEAEKGPARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-(naphthalene-1-carbonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(dimethylamino)-2-(naphthalene-1-carbonyl)prop-2-enenitrile
• Synonyms: 2-[(Dimethylamino)methylene]-3-(naphth-1-yl)-3-oxopropanenitrile 95%

Database IDs

• CAS Number: 52200-20-1
• MDL Number: MFCD03453106
• PubChem SID: 162042730
• PubChem CID: 40423536

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6764112
• LogD (pH = 7.4): 2.676555
• Log P: 2.6765566
• Molar Refractivity: 76.3168 cm^3
• Polarizability: 29.718689 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant