chempirical

4-Benzyl-10,19-diethyl-4,10,19-triaza-1,7,13,16-tetraoxacycloheneicosane

C8H5BrN2O2CAS 397864-11-8241.04 g/mol

Open in Covalent MOL file
N+OO−HNBr
Aryl halideNitro

Properties

Molecular formula
C8H5BrN2O2
Molar mass
241.04 g/mol
Exact mass
239.9534 Da
logP
2.84Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
397864-11-8
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])NC=C2Br
InChIKey
ZJCDMQUXOJHHBJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrN2O2/c9-6-4-10-8-5(6)2-1-3-7(8)11(12)13/h1-4,10H

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Names and synonyms

2 names
  • 3-Bromo-7-nitro-1H-indole
  • 3-Bromo-7-nitroindole

Reactions

Work with 4-Benzyl-10,19-diethyl-4,10,19-triaza-1,7,13,16-tetraoxacycloheneicosane

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

1-Bromo-5-nitronaphthalene5328-76-761 % similar 7-Nitro-1H-indole-3-carboxaldehyde10553-14-761 % similar 1-Bromo-2-nitrobenzene577-19-554 % similar 1,5-Dinitronaphthalene605-71-053 % similar 1-Bromo-2-chloro-3-nitrobenzene3970-37-453 % similar 2-Bromo-6-nitrophenol13073-25-151 % similar 2-Bromo-6-nitrotoluene55289-35-551 % similar 3-Bromo-2-fluoronitrobenzene58534-94-451 % similar

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

Same formula

5-Bromo-1H-indazole-3-carboxylic acid1077-94-7 6-Bromo-1H-indazole-3-carboxylic acid660823-36-9 6-Bromoimidazo(1,2-a)pyridine-2-carboxylic acid749849-14-7 5-Bromo-1H-pyrrolo[2,3-B]pyridine-3-carboxylic acid849068-61-7 6-Bromoh-pyrazolo[1,5-A]pyridine-2-carboxylic acid876379-74-7 6-Bromo-2,4(1H,3H)-quinazolinedione88145-89-5 4-Bromo-1H-indazole-3-carboxylic acid885521-80-2 4-Bromo-1H-indazole-6-carboxylic acid885523-43-3

Elsewhere

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