Diethyl 2-(4-nitro-1-oxidoquinolin-1-ium-3-yl)propanedioate
Basic information
- CAS
1100-20-5- Standard SMILES
CCOC(=O)C(C(=O)OCC)c1c[n+]([O-])c2ccccc2c1[N+](=O)[O-]- InChIKey
VOCCPUFSQINXCE-UHFFFAOYSA-N- Molecular formula
- C16H16N2O7
- Average molar mass
- 348.31 g/mol
- Monoisotopic mass
- 348.09575085
Names & identifiers
- Preferred name
- Diethyl 2-(4-nitro-1-oxidoquinolin-1-ium-3-yl)propanedioate
- IUPAC
- diethyl 2-(4-nitro-1-oxidoquinolin-1-ium-3-yl)propanedioate
Names & synonyms
1100-20-5diethyl 2-(4-nitro-1-oxidoquinolin-1-ium-3-yl)propanedioateDTXSID70397974NSC88267NSC-882673-Quinolinemalonic acid, diethyl ester, 1-oxideDiethyl (4-nitro-1-oxo-1lambda~5~-quinolin-3-yl)propanedioate
Database identifiers
- CAS
1100-20-5- PubChem CID
- 3921686
- DTXSID
DTXSID70397974
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 489
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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