4-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furyl)-, 2-(diethylamino)-1-methylethyl ester

HCID 30765

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Basic information

CAS: 21709-30-8
Standard SMILES: CCN(CC)CC(C)OC(=O)c1c(-c2ccc([N+](=O)[O-])o2)noc1C
InChIKey: LBMNYUVGHGDNMF-UHFFFAOYSA-N
Molecular formula: C16H21N3O6
Average molar mass: 351.35 g/mol
Monoisotopic mass: 351.1430354

Names & identifiers

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

Names & synonyms

21709-30-84-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furyl)-, 2-(diethylamino)-1-methylethyl esterDTXSID109443251-(diethylamino)propan-2-yl 5-methyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylate5-Methyl-3-(5-nitro-2-furyl)-4-isoxazolecarboxylic acid 2-(diethylamino)-1-methylethyl ester

Database identifiers

CAS: 21709-30-8
PubChem CID: 30765
DTXSID: DTXSID10944325

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 115 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 8
Heavy atoms: 25
Formal charge: 0
Complexity: 467

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