5-Methyl-3-(5-nitro-2-furyl)-4-isoxazolecarboxylic acid 2-(dimethylamino)-1-methylethyl ester

HCID 30764

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Basic information

CAS: 21709-29-5
Standard SMILES: Cc1onc(-c2ccc([N+](=O)[O-])o2)c1C(=O)OC(C)CN(C)C
InChIKey: DMBDBUMTCOGIGV-UHFFFAOYSA-N
Molecular formula: C14H17N3O6
Average molar mass: 323.3 g/mol
Monoisotopic mass: 323.11173527

Names & identifiers

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

Names & synonyms

5-Methyl-3-(5-nitro-2-furyl)-4-isoxazolecarboxylic acid 2-(dimethylamino)-1-methylethyl ester21709-29-5BRN 1037004DTXSID509443241-(dimethylamino)propan-2-yl 5-methyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylate4-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furyl)-, 2-(dimethylamino)-1-methylethyl ester

Database identifiers

CAS: 21709-29-5
PubChem CID: 30764
DTXSID: DTXSID50944324

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 115 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 23
Formal charge: 0
Complexity: 441

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