4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate

C13H14BrN3O7S — CID 134926644

IUPAC4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate
SMILESO=[N+]([O-])c1cc([N+](=O)OS23CCCC2C(Br)CC3)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C13H14BrN3O7S/c14-9-3-5-25(4-1-2-12(9)25)24-17(23)8-6-10(15(19)20)13(18)11(7-8)16(21)22/h6-7,9,12H,1-5H2
InChIKeyMWFSTEXKJWEZIK-UHFFFAOYSA-N
MW436.24 g/mol
LogP2.97
Rot. Bonds5

About 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate

4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate (PubChem CID 134926644) has the molecular formula C13H14BrN3O7S and a molecular weight of 436.24 g/mol. Its IUPAC name is 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate.

Molecular Properties

Compound Name4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate
PubChem CID134926644
Molecular FormulaC13H14BrN3O7S
Molecular Weight436.24 g/mol
Exact Mass434.97
IUPAC Name4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate
SMILESO=[N+]([O-])c1cc([N+](=O)OS23CCCC2C(Br)CC3)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C13H14BrN3O7S/c14-9-3-5-25(4-1-2-12(9)25)24-17(23)8-6-10(15(19)20)13(18)11(7-8)16(21)22/h6-7,9,12H,1-5H2
InChIKeyMWFSTEXKJWEZIK-UHFFFAOYSA-N
XLogP2.97
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate with MolForge

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Related Compounds

calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
4-chloro-2,6-dinitrophenolate
CID 36690453
piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate
CID 139061033
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide
CID 3713141
2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate
CID 175684338
bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate
CID 139198165
2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate
CID 137187108
2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134882139

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate?
The IUPAC name of 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate (CID 134926644) is 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate.
What is the SMILES notation for 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate?
The canonical SMILES for 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate is O=[N+]([O-])c1cc([N+](=O)OS23CCCC2C(Br)CC3)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate?
The InChIKey is MWFSTEXKJWEZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O7S/c14-9-3-5-25(4-1-2-12(9)25)24-17(23)8-6-10(15(19)20)13(18)11(7-8)16(21)22/h6-7,9,12H,1-5H2.
What are the key properties of 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate?
4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate has a molecular weight of 436.24 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-2,3,5,6,7,7a-hexahydro-1H-thieno[1,2-a]thiophen-4-yl)oxy-oxoazaniumyl]-2,6-dinitrophenolate is sourced from PubChem (CID 134926644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).