chempirical

2,5-Dibromo-3,4-dinitrothiophene

C4Br2N2O4SCAS 52431-30-8331.92 g/mol

Open in Covalent MOL file
SN+OO−BrBrN+OO−
Aryl halideNitro

Properties

Molecular formula
C4Br2N2O4S
Molar mass
331.92 g/mol
Exact mass
329.7946 Da
logP
3.09Crippen estimate
Polar surface area
86.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

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
52431-30-8
SMILES
C1(=C(SC(=C1[N+](=O)[O-])Br)Br)[N+](=O)[O-]
InChIKey
AHGHPBPARMANQD-UHFFFAOYSA-N
InChI
InChI=1S/C4Br2N2O4S/c5-3-1(7(9)10)2(8(11)12)4(6)13-3

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Work with 2,5-Dibromo-3,4-dinitrothiophene

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

2,5-Dichloro-3,4-dinitrothiophene51584-21-548 % similar 4,7-Dibromo-5,6-dinitrobenzo[C][1,2,5]thiadiazole76186-72-645 % similar 1-Bromo-2,3,4,5-tetrafluoro-6-nitrobenzene5580-83-643 % similar 1,2,4,5-Tetramethyl-3,6-dinitrobenzene5465-13-442 % similar 2-Bromo-5-nitrothiophene13195-50-142 % similar Pentachloronitrobenzene82-68-841 % similar Pentafluoronitrobenzene880-78-441 % similar 5-Bromo-1,3-difluoro-2-nitrobenzene147808-42-241 % similar

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

Elsewhere

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