2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

• ChemBase ID: 235421
• Molecular Formular: C19H14N4O3
• Molecular Mass: 346.33946
• Monoisotopic Mass: 346.10659033
• SMILES: C\1(=C(/C(=O)Nc2cc3c(OCCO3)cc2)\C#N)/N=C(c2c1cccc2)N
• Canonical SMILES: N#C/C(=C\1/N=C(c2c1cccc2)N)/C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H14N4O3/c20-10-14(17-12-3-1-2-4-13(12)18(21)23-17)19(24)22-11-5-6-15-16(9-11)26-8-7-25-15/h1-6,9H,7-8H2,(H2,21,23)(H,22,24)/b17-14-
• InChIKey: VURUBVAATSQDID-VKAVYKQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• IUPAC Traditional name: 2-[(1Z)-3-aminoisoindol-1-ylidene]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• Synonyms: (2Z)-2-(3-amino-1H-isoindol-1-ylidene)-2-cyano-N-2,3-dihydro-1,4-benzodioxin-6-ylacetamide

Database IDs

• MDL Number: MFCD06358043
• PubChem SID: 164291331
• PubChem CID: 2513429

CALCULATED PROPERTIES

• Acid pKa: 12.869875
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27243182
• LogD (pH = 7.4): 1.0995489
• Log P: 1.2742549
• Molar Refractivity: 97.1335 cm^3
• Polarizability: 35.43782 Å^3
• Polar Surface Area: 109.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.534

Product Information

• Purity: 95%