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

HCID 30766

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Basic information

CAS: 21709-31-9
Standard SMILES: Cc1onc(-c2ccc([N+](=O)[O-])o2)c1C(=O)OCC(C)(C)N(C)C
InChIKey: IIBPSHUFIVQVMN-UHFFFAOYSA-N
Molecular formula: C15H19N3O6
Average molar mass: 337.33 g/mol
Monoisotopic mass: 337.12738533

Names & identifiers

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

Names & synonyms

21709-31-94-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furyl)-, 2-(dimethylamino)-2-methylpropyl esterDTXSID401760962-(DIMETHYLAMINO)-2-METHYLPROPYL 5-METHYL-3-(5-NITROFURAN-2-YL)-1,2-OXAZOLE-4-CARBOXYLATE

Database identifiers

CAS: 21709-31-9
PubChem CID: 30766
DTXSID: DTXSID40176096

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 115 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 24
Formal charge: 0
Complexity: 478

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