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87617-01-4 | 1-Butyl-5-((4-chloro-2-nitrophenyl)azo)-1,2-dihydro-6-hydroxy-4-methyl-2-oxonicotinonitrile
CAS No: 87617-01-4 Catalog No: AG004I2B MDL No:
Product Description
Catalog Number:
AG004I2B
Chemical Name:
1-Butyl-5-((4-chloro-2-nitrophenyl)azo)-1,2-dihydro-6-hydroxy-4-methyl-2-oxonicotinonitrile
CAS Number:
87617-01-4
Molecular Formula:
C17H16ClN5O4
Molecular Weight:
389.7930
IUPAC Name:
1-butyl-5-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
InChI:
InChI=1S/C17H16ClN5O4/c1-3-4-7-22-16(24)12(9-19)10(2)15(17(22)25)21-20-13-6-5-11(18)8-14(13)23(26)27/h5-6,8,24H,3-4,7H2,1-2H3
InChI Key:
GCEKBFALPSNSRO-UHFFFAOYSA-N
SMILES:
CCCCn1c(O)c(N=Nc2ccc(cc2[N+](=O)[O-])Cl)c(c(c1=O)C#N)C
EC Number:
289-326-4
Properties
Complexity:
761
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
389.089g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
389.796g/mol
Monoisotopic Mass:
389.089g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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