2-[1-amino-2-(4-nitrophenoxy)ethylidene]propanedinitrile

• ChemBase ID: 42013
• Molecular Formular: C11H8N4O3
• Molecular Mass: 244.20622
• Monoisotopic Mass: 244.05964014
• SMILES: C(=C(COc1ccc(cc1)[N+](=O)[O-])N)(C#N)C#N
• Canonical SMILES: N#CC(=C(COc1ccc(cc1)[N+](=O)[O-])N)C#N
• InChI: InChI=1S/C11H8N4O3/c12-5-8(6-13)11(14)7-18-10-3-1-9(2-4-10)15(16)17/h1-4H,7,14H2
• InChIKey: VGLUZPSJOBDISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-amino-2-(4-nitrophenoxy)ethylidene]propanedinitrile
• IUPAC Traditional name: 2-[1-amino-2-(4-nitrophenoxy)ethylidene]propanedinitrile
• Synonyms: 2-[1-Amino-2-(4-nitrophenoxy)ethylidene]-malononitrile; 2-[1-amino-2-(4-nitrophenoxy)ethylidene]malononitrile

Database IDs

• CAS Number: 343375-41-7
• MDL Number: MFCD00139202
• PubChem SID: 162046776
• PubChem CID: 2764215

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6413932
• LogD (pH = 7.4): 0.6413933
• Log P: 0.6413933
• Molar Refractivity: 63.9069 cm^3
• Polarizability: 22.754461 Å^3
• Polar Surface Area: 128.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239 °C; 237-239°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%