5-[(6-Nitro-1,3-benzodioxol-5-yl)hydrazinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Basic information
- CAS
300815-20-7- Standard SMILES
O=c1[nH]c(=S)[nH]c(O)c1N=Nc1cc2c(cc1[N+](=O)[O-])OCO2- InChIKey
BAUNZDSLSBLEBZ-UHFFFAOYSA-N- Molecular formula
- C11H7N5O6S
- Average molar mass
- 337.27 g/mol
- Monoisotopic mass
- 337.01170413
Overview
5-[(6-nitro-1,3-benzodioxol-5-yl)hydrazinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is a member of benzodioxoles.
Names & identifiers
- Preferred name
- 5-[(6-Nitro-1,3-benzodioxol-5-yl)hydrazinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- IUPAC
- 6-hydroxy-5-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one
Names & synonyms
5-[(6-nitro-1,3-benzodioxol-5-yl)hydrazinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dioneMLS001018130SMR0003543166-hydroxy-5-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-oneCBDivE_008503CHEMBL1427325BDBM54064cid_5949707CHEBI:114429DTXSID201123289HMS2652B08AKOS001033805
Show more names
300815-20-7SR-01000025568SR-01000025568-1Q27195830Z567604295-[(6-nitro-1,3-benzodioxol-5-yl)hydrazono]-2-thioxo-hexahydropyrimidine-4,6-quinone5-[2-(6-Nitro-2H-1,3-benzodioxol-5-yl)hydrazinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dioneDihydro-2-thioxo-4,5,6(1H)-pyrimidinetrione 5-[2-(6-nitro-1,3-benzodioxol-5-yl)hydrazone]
Database identifiers
- CAS
300815-20-7- PubChem CID
- 3894232
- DTXSID
DTXSID201123289- ChEMBL
CHEMBL1427325- ChEBI
CHEBI:114429
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 617
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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