chempirical

3-[[4-[2-(2,6-Dibromo-4-nitrophenyl)diazenyl]phenyl]ethylamino]propanenitrile

C17H15Br2N5O2CAS 12270-45-0481.15 g/mol

Open in Covalent MOL file
NNNNBrN+OO−Br
Aryl halideAzoNitrileNitroTertiary amine

Properties

Molecular formula
C17H15Br2N5O2
Molar mass
481.15 g/mol
Exact mass
478.9592 Da
logP
6.28Crippen estimate
Polar surface area
94.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
7

Identifiers

CAS number
12270-45-0
SMILES
CCN(CCC#N)c1ccc(N=Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1
InChIKey
MWMJPPMTXZJLIK-UHFFFAOYSA-N
InChI
InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3

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Names and synonyms

7 names
  • Propanenitrile, 3-[[4-[2-(2,6-dibromo-4-nitrophenyl)diazenyl]phenyl]ethylamino]-
  • Propanenitrile, 3-[[4-[(2,6-dibromo-4-nitrophenyl)azo]phenyl]ethylamino]-
  • Disperse orange 61
  • C.I. 111355
  • Palanil yellow brown REL
  • C.I. Disperse orange 61
  • Navilene yellow brown REL

Work with 3-[[4-[2-(2,6-Dibromo-4-nitrophenyl)diazenyl]phenyl]ethylamino]propanenitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Disperse orange 2531482-56-175 % similar 2-[2-[4-[(2-Cyanoethyl)ethylamino]phenyl]diazenyl]-5-nitrobenzonitrile16889-10-468 % similar 3-[[2-(Acetyloxy)ethyl][4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]amino]propanenitrile12223-23-355 % similar Disperse red 12872-52-854 % similar 2-[[4-[2-(2-Chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]-N,N,N-trimethylethanaminium14097-03-150 % similar N-(2-Chloroethyl)-4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylbenzenamine63741-10-646 % similar N,N-Diethyl-4-nitrobenzenamine2216-15-144 % similar 3-(Ethylphenylamino)propanenitrile148-87-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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