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114011-54-0 | Acetic acid, [(3-acetylphenyl)azo]cyano-, ethyl ester (9CI)
CAS No: 114011-54-0 Catalog No: AG000AAK MDL No:
Product Description
Catalog Number:
AG000AAK
Chemical Name:
Acetic acid, [(3-acetylphenyl)azo]cyano-, ethyl ester (9CI)
CAS Number:
114011-54-0
Molecular Formula:
C13H13N3O3
Molecular Weight:
259.2606
IUPAC Name:
ethyl 2-[(3-acetylphenyl)diazenyl]-2-cyanoacetate
InChI:
InChI=1S/C13H13N3O3/c1-3-19-13(18)12(8-14)16-15-11-6-4-5-10(7-11)9(2)17/h4-7,12H,3H2,1-2H3
InChI Key:
ZVCNMLSFBUIJFV-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(N=Nc1cccc(c1)C(=O)C)C#N
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.096g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.265g/mol
Monoisotopic Mass:
259.096g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
91.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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