2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-2-cyanoacetamide

• ChemBase ID: 235413
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: C\1(=C(/C(=O)N)\C#N)/N=C(c2c1cccc2)N
• Canonical SMILES: N#C/C(=C\1/N=C(c2c1cccc2)N)/C(=O)N
• InChI: InChI=1S/C11H8N4O/c12-5-8(11(14)16)9-6-3-1-2-4-7(6)10(13)15-9/h1-4H,(H2,13,15)(H2,14,16)/b9-8-
• InChIKey: YBZONEVKMXQFPP-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-2-cyanoacetamide
• IUPAC Traditional name: 2-[(1Z)-3-aminoisoindol-1-ylidene]-2-cyanoacetamide
• Synonyms: (2Z)-2-(3-amino-1H-isoindol-1-ylidene)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD04633134
• PubChem SID: 164291323
• PubChem CID: 2415676

CALCULATED PROPERTIES

• Acid pKa: 9.529328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0458567
• LogD (pH = 7.4): -0.6451922
• Log P: -0.48012215
• Molar Refractivity: 59.721 cm^3
• Polarizability: 21.542173 Å^3
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.533

Product Information

• Purity: 95%