N-(1-cyano-4-oxo-4H-quinolizin-3-yl)benzamide

• ChemBase ID: 41350
• Molecular Formular: C17H11N3O2
• Molecular Mass: 289.28814
• Monoisotopic Mass: 289.08512661
• SMILES: n12c(=O)c(cc(c1cccc2)C#N)NC(=O)c1ccccc1
• Canonical SMILES: N#Cc1cc(NC(=O)c2ccccc2)c(=O)n2c1cccc2
• InChI: InChI=1S/C17H11N3O2/c18-11-13-10-14(17(22)20-9-5-4-8-15(13)20)19-16(21)12-6-2-1-3-7-12/h1-10H,(H,19,21)
• InChIKey: LVLHJOFADPSZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyano-4-oxo-4H-quinolizin-3-yl)benzamide
• IUPAC Traditional name: N-(1-cyano-4-oxoquinolizin-3-yl)benzamide
• Synonyms: N-(1-cyano-4-oxo-4H-quinolizin-3-yl)benzenecarboxamide; N-(1-Cyano-4-oxo-4H-quinolizin-3-yl)-benzenecarboxamide

Database IDs

• CAS Number: 154411-16-2
• MDL Number: MFCD00793861
• PubChem SID: 162046113
• PubChem CID: 2763913

CALCULATED PROPERTIES

• Acid pKa: 13.221267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3329189
• LogD (pH = 7.4): 1.3329183
• Log P: 1.3329189
• Molar Refractivity: 85.9279 cm^3
• Polarizability: 30.206646 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228 °C; 226-228°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%