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126245-52-1 | 2-Propenamide, N-(aminocarbonyl)-3-(4-chlorophenyl)-2-cyano-
CAS No: 126245-52-1 Catalog No: AG000SF6 MDL No:
Product Description
Catalog Number:
AG000SF6
Chemical Name:
2-Propenamide, N-(aminocarbonyl)-3-(4-chlorophenyl)-2-cyano-
CAS Number:
126245-52-1
Molecular Formula:
C11H8ClN3O2
Molecular Weight:
249.6531
IUPAC Name:
N-carbamoyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
InChI:
InChI=1S/C11H8ClN3O2/c12-9-3-1-7(2-4-9)5-8(6-13)10(16)15-11(14)17/h1-5H,(H3,14,15,16,17)
InChI Key:
TULDSTUSTBAXAC-UHFFFAOYSA-N
SMILES:
N#CC(=Cc1ccc(cc1)Cl)C(=O)NC(=O)N
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.031g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
249.654g/mol
Monoisotopic Mass:
249.031g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
96A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.9
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