2-[(tricyanoeth-1-en-1-yl)amino]benzamide

• ChemBase ID: 74576
• Molecular Formular: C12H7N5O
• Molecular Mass: 237.21688
• Monoisotopic Mass: 237.06505987
• SMILES: N(c1ccccc1C(=O)N)C(=C(C#N)C#N)C#N
• Canonical SMILES: N#CC(=C(C#N)C#N)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C12H7N5O/c13-5-8(6-14)11(7-15)17-10-4-2-1-3-9(10)12(16)18/h1-4,17H,(H2,16,18)
• InChIKey: FBLQHVQFJVADAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tricyanoeth-1-en-1-yl)amino]benzamide
• IUPAC Traditional name: 2-[(tricyanoeth-1-en-1-yl)amino]benzamide
• Synonyms: 2-[(1,2,2-trinitrilovinyl)amino]benzamide

Database IDs

• MDL Number: MFCD00170860
• PubChem SID: 162039495
• PubChem CID: 2737687

CALCULATED PROPERTIES

• Acid pKa: 10.507791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6364557
• LogD (pH = 7.4): 0.6361381
• Log P: 0.6364599
• Molar Refractivity: 66.6555 cm^3
• Polarizability: 22.845474 Å^3
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true