4-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furyl)-, propyl ester

Substructure search Find similar structures

Basic information

CAS: 22996-58-3
Standard SMILES: CCCOC(=O)c1c(-c2ccc([N+](=O)[O-])o2)noc1C
InChIKey: FJHCCARQEHMFQI-UHFFFAOYSA-N
Molecular formula: C12H12N2O6
Average molar mass: 280.23 g/mol
Monoisotopic mass: 280.06953611

Names & identifiers

Preferred name: 4-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furyl)-, propyl ester
IUPAC: propyl 5-methyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylate

Names & synonyms

4-ISOXAZOLECARBOXYLIC ACID, 5-METHYL-3-(5-NITRO-2-FURYL)-, PROPYL ESTER22996-58-35-Methyl-3-(5-nitro-2-furyl)-4-isoxazolecarboxylic acid propyl esterDTXSID60177540propyl 5-methyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylate

Database identifiers

CAS: 22996-58-3
PubChem CID: 31597
DTXSID: DTXSID60177540

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 111 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 371

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…