Basic information
- CAS
878927-61-8- Standard SMILES
Cc1ccc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)s1- InChIKey
XZYBKJJLBZKVQG-UHFFFAOYSA-N- Molecular formula
- C14H11NO5S
- Average molar mass
- 305.31 g/mol
- Monoisotopic mass
- 305.03579362
Names & identifiers
- Preferred name
- 2-(5-Methylthiophen-2-yl)-2-oxoethyl 3-nitrobenzoate
- IUPAC
- [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-nitrobenzoate
Names & synonyms
MLS002170485CHEMBL1719806[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-nitrobenzoateDTXSID901322523HMS3052D10AKOS001237225878927-61-8SMR001250801AB00749513-012-(5-methylthiophen-2-yl)-2-oxoethyl 3-nitrobenzoateZ87514919
Database identifiers
- CAS
878927-61-8- PubChem CID
- 9503502
- DTXSID
DTXSID901322523- ChEMBL
CHEMBL1719806
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 422
Experimental & physicochemical properties
Solubility7.1 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…