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Home Nitriles [(2E)-3-(5-amino-4-cyano-2-furyl)prop-2-enylidene]malononitrile

[(2E)-3-(5-amino-4-cyano-2-furyl)prop-2-enylidene]malononitrile

CAS No.:
111203-08-8
Catalog Number:
AG007TOR
Molecular Formula:
C11H6N4O
Molecular Weight:
210.1915
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Product Description
Catalog Number:
AG007TOR
Chemical Name:
[(2E)-3-(5-amino-4-cyano-2-furyl)prop-2-enylidene]malononitrile
CAS Number:
111203-08-8
Molecular Formula:
C11H6N4O
Molecular Weight:
210.1915
MDL Number:
MFCD02068667
IUPAC Name:
2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile
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+
InChI Key:
BCTKTBOSNGKAEA-HNQUOIGGSA-N
SMILES:
N#CC(=C/C=C/c1cc(c(o1)N)C#N)C#N
Properties
Complexity:
446  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
210.054g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
210.196g/mol
Monoisotopic Mass:
210.054g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties