Basic information
- CAS
61785-57-7- Standard SMILES
O=[N+]([O-])c1ccc(N2CC2)c2c1no[n+]2[O-]- InChIKey
XGWKBJXIRHXEBK-UHFFFAOYSA-N- Molecular formula
- C8H6N4O4
- Average molar mass
- 222.16 g/mol
- Monoisotopic mass
- 222.03890469
Names & identifiers
- Preferred name
- Benzofurazan, 4-(1-aziridinyl)-7-nitro-, 3-oxide
- IUPAC
- 4-(aziridin-1-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
- English name
- 4-(1-Aziridinyl)-7-nitrobenzofurazane 3-oxide
- Molecular formula
- C8H6N4O4
- Molecular weight
- 222.16
Names & synonyms
4-Ethylenimino-7-nitrobenzofuroxan61785-57-7BENZOFURAZAN, 4-(1-AZIRIDINYL)-7-NITRO-, 3-OXIDE4-(1-Aziridinyl)-7-nitrobenzofurazan 3-oxide49WM6F4RZANSC-228081B2274UNII-49WM6F4RZA4-(1-Aziridinyl)-7-nitrobenzofurazane 3-oxideDTXSID50210778NSC228081NSC 228081
Show more names
B-2274
DB-294531WLN: T56 BNONJ BO FNW I- BT3MTJ2,1,3-Benzoxadiazole, 4-(1-aziridinyl)-7-nitro-, 3-oxide7-(Aziridin-1-yl)-4-nitro-1-oxo-2,1lambda~5~,3-benzoxadiazole
Database identifiers
- CAS
61785-57-7- PubChem CID
- 43790
- DTXSID
DTXSID50210778- UNII
- 49WM6F4RZA
- Nikkaji
- J71.564F
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Boiling point
- 478.4 · 478.4±55.0 °C(Predicted)
- Density
- 1.99 · 1.99±0.1 g/cm3(Predicted)
- pka
- 0.97 · 0.97±0.50(Predicted)
- FDA UNII
- 49 WM6F4RZA · 49WM6F4RZA
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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