Basic information
- Standard SMILES
O=C(OCc1ccc([N+](=O)[O-])cc1)C1=CSC2C(Br)C(=O)N12- InChIKey
BCQLGSCBQKKBIM-UHFFFAOYSA-N- Molecular formula
- C13H9BrN2O5S
- Average molar mass
- 385.19 g/mol
- Monoisotopic mass
- 383.94156
Names & identifiers
- Preferred name
- 6-Bromo-7-oxo-4-thia-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid 4-nitro-benzyl ester
- IUPAC
- (4-nitrophenyl)methyl 6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Names & synonyms
SCHEMBL2925664BCQLGSCBQKKBIM-UHFFFAOYSA-N6-Bromo-7-oxo-4-thia-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid 4-nitro-benzyl ester
Database identifiers
- PubChem CID
- 68443335
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 541
Related reactions
30 records
Compound notes
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