Basic information
- CAS
672282-33-6- Standard SMILES
O=C(NCCc1ccccc1)c1coc(=O)c(Br)c1- InChIKey
JRHLHQPNLALCLL-UHFFFAOYSA-N- Molecular formula
- C14H12BrNO3
- Average molar mass
- 322.15 g/mol
- Monoisotopic mass
- 321.00006
Names & identifiers
- Preferred name
- 5-bromo-6-oxo-N-(2-phenylethyl)pyran-3-carboxamide
- IUPAC
- 5-bromo-6-oxo-N-(2-phenylethyl)pyran-3-carboxamide
Names & synonyms
5-bromo-6-oxo-N-(2-phenylethyl)pyran-3-carboxamideMLS001164989SMR0005402803-bromo-2-oxo-N-phenethyl-2H-pyran-5-carboxamide3-bromo-2-oxo-N-(2-phenylethyl)-2H-pyran-5-carboxamide672282-33-6cid_930668CHEMBL1504616BDBM83808DTXSID701320145HMS2865A04KUC110454N
Show more names
STK550741AKOS005478155KSC-264-49-15-bromo-6-keto-N-phenethyl-pyran-3-carboxamide5-bromo-6-oxo-N-(2-phenylethyl)-3-pyrancarboxamide5-bromanyl-6-oxidanylidene-N-(2-phenylethyl)pyran-3-carboxamide
Database identifiers
- CAS
672282-33-6- PubChem CID
- 930668
- DTXSID
DTXSID701320145- ChEMBL
CHEMBL1504616
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 422
Experimental & physicochemical properties
Solubility9.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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