Basic information
- CAS
111318-40-2- Standard SMILES
C=CCC(=O)Oc1c(Br)cc(C#N)cc1[N+](=O)[O-]- InChIKey
NUZGDBYLHMMCMB-UHFFFAOYSA-N- Molecular formula
- C11H7BrN2O4
- Average molar mass
- 311.09 g/mol
- Monoisotopic mass
- 309.95892
Names & identifiers
- Preferred name
- (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate
- IUPAC
- (2-bromo-4-cyano-6-nitrophenyl) but-3-enoate
Names & synonyms
(2-bromo-4-cyano-6-nitrophenyl) but-3-enoate111318-40-22-bromo-4-cyano-6-nitrophenyl but-3-enoateDTXSID30149597
Database identifiers
- CAS
111318-40-2- PubChem CID
- 183253
- DTXSID
DTXSID30149597- Nikkaji
- J468.801E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 398
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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