N-[(1E)-4-cyano-3-methyl-1,2-dihydronaphthalen-1-ylidene]acetamide

• ChemBase ID: 159111
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1ccc2c(c1)C(=C(C/C/2=N\C(=O)C)C)C#N
• Canonical SMILES: N#CC1=C(C)C/C(=N\C(=O)C)/c2c1cccc2
• InChI: InChI=1S/C14H12N2O/c1-9-7-14(16-10(2)17)12-6-4-3-5-11(12)13(9)8-15/h3-6H,7H2,1-2H3/b16-14+
• InChIKey: BCACNISVSQJZOY-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-4-cyano-3-methyl-1,2-dihydronaphthalen-1-ylidene]acetamide
• IUPAC Traditional name: N-[(1E)-4-cyano-3-methyl-2H-naphthalen-1-ylidene]acetamide
• Synonyms: N-(4-Cyano-3-methyl-1H-2-benzopyran-1-ylidene)acetamide; 1H-1-Acetylimino-3-methylbenzo[c]pyran-4-carbonitrile

Database IDs

• CAS Number: 161468-31-1
• PubChem SID: 162253246
• PubChem CID: 46780022

CALCULATED PROPERTIES

• Acid pKa: 17.320736
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5101334
• LogD (pH = 7.4): 1.5101335
• Log P: 1.5101335
• Molar Refractivity: 66.1268 cm^3
• Polarizability: 24.78463 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Pale Yellow Crystalline Solid
• Melting Point: 135-137°C