2-[(2E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-en-1-ylidene]propanedinitrile

• ChemBase ID: 251935
• Molecular Formular: C11H6N4O
• Molecular Mass: 210.19154
• Monoisotopic Mass: 210.05416083
• SMILES: c1(c(oc(c1)/C=C/C=C(C#N)C#N)N)C#N
• Canonical SMILES: N#CC(=C/C=C/c1cc(c(o1)N)C#N)C#N
• InChI: InChI=1S/C11H6N4O/c12-5-8(6-13)2-1-3-10-4-9(7-14)11(15)16-10/h1-4H,15H2/b3-1+
• InChIKey: BCTKTBOSNGKAEA-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-en-1-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[(2E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-en-1-ylidene]propanedinitrile
• Synonyms: [(2E)-3-(5-amino-4-cyano-2-furyl)prop-2-enylidene]malononitrile

Database IDs

• CAS Number: 111203-08-8
• MDL Number: MFCD02068667
• PubChem SID: 164307845
• PubChem CID: 826672

CALCULATED PROPERTIES

• Acid pKa: 16.964474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.876484
• LogD (pH = 7.4): 0.876484
• Log P: 0.876484
• Molar Refractivity: 59.4776 cm^3
• Polarizability: 20.528795 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.068

Product Information

• Purity: 95%