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Home > Nitro Compounds > 168400-08-6
168400-08-6 | 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-5-[2-(4-methoxy-2-nitrophenyl)diazenyl]-4-methyl-1-[3-(1-methylethoxy)propyl]-2-oxo-
CAS No: 168400-08-6 Catalog No: AG001Y11 MDL No:
Product Description
Catalog Number:
AG001Y11
Chemical Name:
3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-5-[2-(4-methoxy-2-nitrophenyl)diazenyl]-4-methyl-1-[3-(1-methylethoxy)propyl]-2-oxo-
CAS Number:
168400-08-6
Molecular Formula:
C20H23N5O6
Molecular Weight:
429.4265
IUPAC Name:
2-hydroxy-5-[(4-methoxy-2-nitrophenyl)diazenyl]-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
InChI:
InChI=1S/C20H23N5O6/c1-12(2)31-9-5-8-24-19(26)15(11-21)13(3)18(20(24)27)23-22-16-7-6-14(30-4)10-17(16)25(28)29/h6-7,10,12,26H,5,8-9H2,1-4H3
InChI Key:
UVFDTOSPJSYMSU-UHFFFAOYSA-N
SMILES:
N#Cc1c(C)c(N=Nc2ccc(cc2[N+](=O)[O-])OC)c(n(c1=O)CCCOC(C)C)O
Properties
Complexity:
835
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
429.165g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
429.433g/mol
Monoisotopic Mass:
429.165g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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