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Home > Nitro Compounds > 85968-49-6
85968-49-6 | N-(3-Hydroxy-4-((2-nitrophenyl)azo)-1-oxo-2(1H)-isoquinolyl)benzamide
CAS No: 85968-49-6 Catalog No: AG004VY2 MDL No:
Product Description
Catalog Number:
AG004VY2
Chemical Name:
N-(3-Hydroxy-4-((2-nitrophenyl)azo)-1-oxo-2(1H)-isoquinolyl)benzamide
CAS Number:
85968-49-6
Molecular Formula:
C22H15N5O5
Molecular Weight:
429.3850
IUPAC Name:
N-[1-hydroxy-4-[(2-nitrophenyl)diazenyl]-3-oxoisoquinolin-2-yl]benzamide
InChI:
InChI=1S/C22H15N5O5/c28-20(14-8-2-1-3-9-14)25-26-21(29)16-11-5-4-10-15(16)19(22(26)30)24-23-17-12-6-7-13-18(17)27(31)32/h1-13,29H,(H,25,28)
InChI Key:
KUWMZMZXXGEEHG-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)Nn1c(O)c(N=Nc2ccccc2[N+](=O)[O-])c2c(c1=O)cccc2
EC Number:
289-077-1
Properties
Complexity:
952
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
429.107g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
429.392g/mol
Monoisotopic Mass:
429.107g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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