2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-3-oxo-3-(piperidin-1-yl)propanenitrile

• ChemBase ID: 235456
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: C\1(=C(/C(=O)N2CCCCC2)\C#N)/N=C(c2c1cccc2)N
• Canonical SMILES: N#C/C(=C\1/N=C(c2c1cccc2)N)/C(=O)N1CCCCC1
• InChI: InChI=1S/C16H16N4O/c17-10-13(16(21)20-8-4-1-5-9-20)14-11-6-2-3-7-12(11)15(18)19-14/h2-3,6-7H,1,4-5,8-9H2,(H2,18,19)/b14-13-
• InChIKey: AUNAKSYUWPTWJD-YPKPFQOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-3-oxo-3-(piperidin-1-yl)propanenitrile
• IUPAC Traditional name: 2-[(1Z)-3-aminoisoindol-1-ylidene]-3-oxo-3-(piperidin-1-yl)propanenitrile
• Synonyms: (2Z)-2-(3-amino-1H-isoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile

Database IDs

• MDL Number: MFCD04633136
• PubChem SID: 164291366
• PubChem CID: 2415684

CALCULATED PROPERTIES

• Polar Surface Area: 82.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75883025
• LogD (pH = 7.4): 0.63086194
• Log P: 0.81759614
• Molar Refractivity: 81.6564 cm^3
• Polarizability: 30.008648 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%