Basic information
- CAS
17454-33-0- Standard SMILES
COC(=O)C=C(Nc1ccccc1[N+](=O)[O-])C(=O)OC- InChIKey
DVKOMSZOTQWXKF-UHFFFAOYSA-N- Molecular formula
- C12H12N2O6
- Average molar mass
- 280.23 g/mol
- Monoisotopic mass
- 280.06953611
Names & identifiers
- Preferred name
- 2-Butenedioic acid, 2-[(2-nitrophenyl)amino]-, dimethyl ester
- IUPAC
- dimethyl 2-(2-nitroanilino)but-2-enedioate
Names & synonyms
17454-33-0dimethyl 2-(2-nitroanilino)but-2-enedioate2-Butenedioic acid, 2-[(2-nitrophenyl)amino]-, dimethyl esterDTXSID40343004
Database identifiers
- CAS
17454-33-0- PubChem CID
- 586609
- DTXSID
DTXSID40343004
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 415
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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