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

• ChemBase ID: 235462
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: C\1(=C(/C(=O)N2CCCC2)\C#N)/N=C(c2c1cccc2)N
• Canonical SMILES: N#C/C(=C\1/N=C(c2c1cccc2)N)/C(=O)N1CCCC1
• InChI: InChI=1S/C15H14N4O/c16-9-12(15(20)19-7-3-4-8-19)13-10-5-1-2-6-11(10)14(17)18-13/h1-2,5-6H,3-4,7-8H2,(H2,17,18)/b13-12-
• InChIKey: URYBUGFEPNGKRC-SEYXRHQNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357831
• PubChem SID: 164291372
• PubChem CID: 2512471

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2033988
• LogD (pH = 7.4): 0.1862933
• Log P: 0.37302747
• Molar Refractivity: 77.0554 cm^3
• Polarizability: 28.169325 Å^3
• Polar Surface Area: 82.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.755

Product Information

• Purity: 95%