AG0003CL

1009817-63-3 | 4-Piperidinone, 3,5-bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propen-1-yl)-, (3E,5E)-

AG0003CL

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CAS Number	1009817-63-3
Catalog Number	AG0003CL(AGN-PC-0WNJZD)
Chemical Name	4-Piperidinone, 3,5-bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propen-1-yl)-, (3E,5E)-
IUPAC Name	(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
InChI	InChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h2-12H,1,13-14H2/b17-11+,18-12+
InChI Key	GFARQYQBWJLZMW-JYFOCSDGSA-N
MDL Number	MFCD26142662
Molecular Formula	C22H17N3O6
Molecular Weight	419.3869
NSC Number	687852
SMILES	O=C1/C(CN(C(C=C)=O)C/C1=CC2=CC=C([N+]([O-])=O)C=C2)=C/C3=CC=C([N+]([O-])=O)C=C3
Synonyms	b-AP15, 1009817-63-3, NSC687852, NSC 687852, (3E,5E)-1-Acryloyl-3,5-bis(4-nitrobenzylidene)piperidin-4-one, NSC 687852 (b-AP15), (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one, b-AP15(NSC687852), NSC-687852, AC1NS0JO, b-AP-15, CHEMBL158037, SCHEMBL14798452, DTXSID30417703, EX-A697, GFARQYQBWJLZMW-JYFOCSDGSA-N, ZINC5838765, 2249AH, MFCD26142662, NSC687852; b-AP15, s4920, AKOS024458227, CS-2689, LM-3077, 4CA-0916, BC600713, HY-13989, J-690005, 1-Acryloyl-3,5-bis[(E)-4-nitrobenzylidene]piperidine-4-one, 3,5-Bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propene-1-yl)-4-piperidone, 4-Piperidinone,5-bis[(4-nitrophenyl)methylene]- 1-(1-oxo-2-propenyl)-, (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-(prop-2-enoyl)piperidin-4-one, 4-Piperidinone, 3,5-bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propen-1-yl)-, (3E,5E)-, N-[3-[[2,3-Dihydro-2-oxo-3-(1H-pyrrol-2-ylmethylene)-1H-indol-6-yl]amino]-4-methylphenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ure a, C22H17N3O6, ACN-038480, CID5351435, A4453, (3E,5E)-3,5-bis(4-nitrobenzylidene)-1-acryloylpiperidin-4-one, (3E,5E)-3,5-Bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propen-1-yl)-4-piperidinone, 330450-45-8,

Complexity	750
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Exact Mass	419.112g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	419.393g/mol
Monoisotopic Mass	419.112g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	129A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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