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

HCID 30762

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Basic information

CAS: 21709-27-3
Standard SMILES: Cc1onc(-c2ccc([N+](=O)[O-])o2)c1C(=O)OCCCN(C)C
InChIKey: CBJQUWBIZQRBLF-UHFFFAOYSA-N
Molecular formula: C14H17N3O6
Average molar mass: 323.3 g/mol
Monoisotopic mass: 323.11173527

Names & identifiers

Preferred name: 4-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furyl)-, 3-(dimethylamino)propyl ester
IUPAC: 3-(dimethylamino)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)-, 3-(dimethylamino)propyl ester21709-27-3BRN 1037058DTXSID201760943-(dimethylamino)propyl 5-methyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylate5-Methyl-3-(5-nitro-2-furyl)-4-isoxazolecarboxylic acid 3-(dimethylamino)propyl ester

Database identifiers

CAS: 21709-27-3
PubChem CID: 30762
DTXSID: DTXSID20176094

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 115 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 23
Formal charge: 0
Complexity: 427

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