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Home > Nitro Compounds > 68992-01-8
68992-01-8 | 3-Pyridinecarbonitrile,1-(2-ethylhexyl)-1,2-dihydro-6-hydroxy-5-[2-(4-methoxy-2-nitrophenyl)diazenyl]-4-methyl-2-oxo-
CAS No: 68992-01-8 Catalog No: AG005M6O MDL No:
Product Description
Catalog Number:
AG005M6O
Chemical Name:
3-Pyridinecarbonitrile,1-(2-ethylhexyl)-1,2-dihydro-6-hydroxy-5-[2-(4-methoxy-2-nitrophenyl)diazenyl]-4-methyl-2-oxo-
CAS Number:
68992-01-8
Molecular Formula:
C22H27N5O5
Molecular Weight:
441.4803
IUPAC Name:
1-(2-ethylhexyl)-2-hydroxy-5-[(4-methoxy-2-nitrophenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
InChI:
InChI=1S/C22H27N5O5/c1-5-7-8-15(6-2)13-26-21(28)17(12-23)14(3)20(22(26)29)25-24-18-10-9-16(32-4)11-19(18)27(30)31/h9-11,15,28H,5-8,13H2,1-4H3
InChI Key:
QKZGYRKRVAXWCB-UHFFFAOYSA-N
SMILES:
CCCCC(Cn1c(O)c(N=Nc2ccc(cc2[N+](=O)[O-])OC)c(c(c1=O)C#N)C)CC
EC Number:
273-666-5
Properties
Complexity:
851
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
441.201g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
441.488g/mol
Monoisotopic Mass:
441.201g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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