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114037-87-5 | 1,1,2-Ethanetricarbonitrile, 2-[4-[(2-cyanoethyl)methylamino]phenyl]-
CAS No: 114037-87-5 Catalog No: AG000ACI MDL No:
Product Description
Catalog Number:
AG000ACI
Chemical Name:
1,1,2-Ethanetricarbonitrile, 2-[4-[(2-cyanoethyl)methylamino]phenyl]-
CAS Number:
114037-87-5
Molecular Formula:
C15H13N5
Molecular Weight:
263.2972
IUPAC Name:
2-[4-[2-cyanoethyl(methyl)amino]phenyl]ethane-1,1,2-tricarbonitrile
InChI:
InChI=1S/C15H13N5/c1-20(8-2-7-16)14-5-3-12(4-6-14)15(11-19)13(9-17)10-18/h3-6,13,15H,2,8H2,1H3
InChI Key:
MXSXNTFEHRWOHL-UHFFFAOYSA-N
SMILES:
N#CCCN(c1ccc(cc1)C(C(C#N)C#N)C#N)C
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.117g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
263.304g/mol
Monoisotopic Mass:
263.117g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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