4-Isoxazolecarboxylic acid, 3-(5-nitro-2-furyl)-5-phenyl-, ethyl ester
Basic information
- CAS
17960-19-9- Standard SMILES
CCOC(=O)c1c(-c2ccc([N+](=O)[O-])o2)noc1-c1ccccc1- InChIKey
AKJRGHQVXBDLKM-UHFFFAOYSA-N- Molecular formula
- C16H12N2O6
- Average molar mass
- 328.28 g/mol
- Monoisotopic mass
- 328.06953611
Names & identifiers
- Preferred name
- 4-Isoxazolecarboxylic acid, 3-(5-nitro-2-furyl)-5-phenyl-, ethyl ester
- IUPAC
- ethyl 3-(5-nitrofuran-2-yl)-5-phenyl-1,2-oxazole-4-carboxylate
Names & synonyms
4-ISOXAZOLECARBOXYLIC ACID, 3-(5-NITRO-2-FURYL)-5-PHENYL-, ETHYL ESTER17960-19-9BRN 06281423-(5-Nitro-2-furyl)-5-phenyl-4-isoxazolecarboxylic acid ethyl esterDTXSID30170841ethyl 3-(5-nitrofuran-2-yl)-5-phenyl-1,2-oxazole-4-carboxylate
Database identifiers
- CAS
17960-19-9- PubChem CID
- 28854
- DTXSID
DTXSID30170841
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 462
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Compound notes
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