chempirical

3-[[2-(Acetyloxy)ethyl][4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]amino]propanenitrile

C19H17Cl2N5O4CAS 12223-23-3450.28 g/mol

Open in Covalent MOL file
OONNNNClN+OO−Cl
Aryl halideAzoEsterNitrileNitroTertiary amine

Properties

Molecular formula
C19H17Cl2N5O4
Molar mass
450.28 g/mol
Exact mass
449.0658 Da
logP
5.60Crippen estimate
Polar surface area
121.2 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
9

Identifiers

CAS number
12223-23-3
SMILES
CC(=O)OCCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
InChIKey
ROPYWXVRNREIQD-UHFFFAOYSA-N
InChI
InChI=1S/C19H17Cl2N5O4/c1-13(27)30-10-9-25(8-2-7-22)15-5-3-14(4-6-15)23-24-19-17(20)11-16(26(28)29)12-18(19)21/h3-6,11-12H,2,8-10H2,1H3

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Names and synonyms

32 names · show all
  • Propanenitrile, 3-[[2-(acetyloxy)ethyl][4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]amino]-
  • Propionitrile, 3-[p-[(2,6-dichloro-4-nitrophenyl)azo]-N-(2-hydroxyethyl)anilino]-, acetate (ester)
  • Propanenitrile, 3-[[2-(acetyloxy)ethyl][4-[(2,6-dichloro-4-nitrophenyl)azo]phenyl]amino]-
  • Propionitrile, 3-[p-[(2,6-dichloro-4-nitrophenyl)azo]-N-(2-hydroxyethyl)anilino]-, acetate
  • 4-[N-((β-Cyanoethyl)-N-β-acetoxyethyl)amino]-2′,6′-dichloro-4′-nitroazobenzene
  • C.I. Disperse orange 30
  • Tersetile brown GRL
  • Tersetile yellow brown GRL
  • Foron yellow brown S 2RFL
  • Disperse orange 30
  • Synten golden brown P 2R
  • Synten golden brown P 2RL
  • Sumikaron yellow brown S 2RL
  • Kayalon polyester yellow brown 2RL-S
  • Fantagen brown 4GL
  • Dispersol orange C-R
  • Tulasteron fast yellow brown GR-C
  • Disperse brown yellow 2RFL
  • Dianix yellow brown 2R-FS
  • Terasil yellow brown 2RFL
  • Foron yellow brown S 2RFLI
  • Serilene yellow brown R-LS
  • Serene disperse orange 20
  • Disperse yellow brown 2AE
  • Disperse yellow brown S 2RFL
  • Disperse orange S 4RL
  • Dianix yellow brown S 2R
  • Disperse orange WXF
  • Lonsperse orange S 4RL
  • C.I. Disperse brown 9
  • C.I. 11119
  • Disperse brown 9

Work with 3-[[2-(Acetyloxy)ethyl][4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]amino]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

3-[[4-[2-(2,6-Dibromo-4-nitrophenyl)diazenyl]phenyl]ethylamino]propanenitrile12270-45-055 % similar 3-[[2-(Acetyloxy)ethyl]phenylamino]propanenitrile22031-33-053 % similar Disperse orange 2531482-56-153 % similar 2-[2-[4-[(2-Cyanoethyl)ethylamino]phenyl]diazenyl]-5-nitrobenzonitrile16889-10-449 % similar 2-[[4-[2-(2-Chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]-N,N,N-trimethylethanaminium14097-03-145 % similar Diacetyl-N-phenyldiethanolamine19249-34-442 % similar N-(2-Chloroethyl)-4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylbenzenamine63741-10-642 % similar Disperse blue 7912239-34-839 % similar

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

Elsewhere

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