4-(8-Hydroxy-7,8-dihydro[1,3]dioxolo[4,5-g]isoquinolin-6(5h)-yl)butan-2-one-2,4,6-trinitrophenol(1:1)
Basic information
- CAS
16675-69-7- Standard SMILES
CC(=O)CCN1Cc2cc3c(cc2C(O)C1)OCO3.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1- InChIKey
ORFXNZHAIDCRKO-UHFFFAOYSA-N- Molecular formula
- C20H20N4O11
- Average molar mass
- 492.4 g/mol
- Monoisotopic mass
- 492.11285747
Names & identifiers
- Preferred name
- 4-(8-Hydroxy-7,8-dihydro[1,3]dioxolo[4,5-g]isoquinolin-6(5h)-yl)butan-2-one-2,4,6-trinitrophenol(1:1)
- IUPAC
- 4-(8-hydroxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butan-2-one;2,4,6-trinitrophenol
Names & synonyms
16675-69-7NSC1316944-(8-hydroxy-7,8-dihydro[1,3]dioxolo[4,5-g]isoquinolin-6(5h)-yl)butan-2-one- 2,4,6-trinitrophenol(1:1)DTXSID20299636NSC-1316944-(8-Hydroxy-7,8-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-6(5H)-yl)butan-2-one--2,4,6-trinitrophenol (1/1)
Database identifiers
- CAS
16675-69-7- PubChem CID
- 280242
- DTXSID
DTXSID20299636
Properties
Computed structural properties
- Topological polar surface area
- 217 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 3
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 640
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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