4-(4-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 42520
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1(c(c2ccc(cc2)C)cc[nH]c1=O)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]ccc1c1ccc(cc1)C
• InChI: InChI=1S/C13H10N2O/c1-9-2-4-10(5-3-9)11-6-7-15-13(16)12(11)8-14/h2-7H,1H3,(H,15,16)
• InChIKey: ASYPSGGYUVSPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 4-(4-Methylphenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD08056675
• PubChem SID: 162047283
• PubChem CID: 18526042

CALCULATED PROPERTIES

• Acid pKa: 7.485676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8540865
• LogD (pH = 7.4): 1.6366065
• Log P: 1.8580405
• Molar Refractivity: 62.5171 cm^3
• Polarizability: 23.04742 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240 °C; 238-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%