AG000C73

116313-94-1 | 2,4-Pentanedione, 3-[(3,4-dihydroxy-5-nitrophenyl)methylene]-

AG000C73

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CAS Number	116313-94-1
Catalog Number	AG000C73(AGN-PC-07Y4SE)
Chemical Name	2,4-Pentanedione, 3-[(3,4-dihydroxy-5-nitrophenyl)methylene]-
IUPAC Name	3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione
InChI	InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
InChI Key	UPMRZALMHVUCIN-UHFFFAOYSA-N
MDL Number	MFCD00866318
Molecular Formula	C12H11NO6
Molecular Weight	265.2188
SMILES	OC=1C=C(C=C(C(C)=O)C(C)=O)C=C(C1O)[N+](=O)[O-]
UNII	98BS722498
Synonyms	3-(3,4-dihydroxy-5-nitrobenzylidine)-2,4-pentanedione, nitecapone, OR 462, OR-462, OR462, Nitecapone, 116313-94-1, 3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione, Nitecapone [INN], Nitecaponum, Nitecapona, OR 462, OR-462, Nitecaponum [INN-Latin], Nitecapona [INN-Spanish], OR462, Nitecapone (INN), CHEMBL167055, UNII-98BS722498, 3-(3,4-Dihydroxy-5-nitrobenzylidene)-2,4-pentanedione, BRN 6420063, 3-((3,4-Dihydroxy-5-nitrophenyl)methylene)-2,4-pentanedione, 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione, AK160512, 2,4-Pentanedione, 3-((3,4-dihydroxy-5-nitrophenyl)methylene)-, 2,4-Pentanedione, 3-[(3,4-dihydroxy-5-nitrophenyl)methylene]-, 98BS722498, 3-[(3,4-Dihydroxy-5-nitrophenyl)methylene]-2,4-pentanedione, AC1NUYYN, SCHEMBL128420, 3-(3,4-dihydroxy-5-nitrobenzylidine)-2,4-pentanedione, C12H11NO6, CTK8E7012, DTXSID80151347, UPMRZALMHVUCIN-UHFFFAOYSA-N, BDBM50017848, ZINC35645588, AKOS024462971, API0000717, KS-0000184J, AJ-92012, BC283330, AX8144851, LS-101702, RT-014719, 4CH-020994, FT-0672738, ST24041410, D03241, J-003423, 3-(3,4-dihydroxy-5-nitrobenzylidiene)-2,4-pentanedione, 3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-dione, 3-(3,4-Dihydroxy-5-nitrobenzylidene);pentane-2,4-dione, 3-(3,4-dihydroxy-5-nitrophenyl)methylene-2,4-pentanedione, 2,4-Pentanedione,3-[(3,4-dihydroxy-5-nitrophenyl)methylene]-, D08LVF, C12-H11-N-O6, CID5464105, C057364,

Complexity	408
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	265.059g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	265.221g/mol
Monoisotopic Mass	265.059g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	120A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301
Packing Group	Ⅲ
Precautionary statements	P301+P310
UN Code	UN 2811

Certificate of Analysis

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