2-[(2S)-7-nitro-3-oxidanylidene-4H-1,4-benzoxazin-2-yl]ethyl 4-iodanylbenzoate

Systemtic Name: 2-[(2S)-7-nitro-3-oxidanylidene-4H-1,4-benzoxazin-2-yl]ethyl 4-iodanylbenzoate Openeye Name: 2-[(2S)-7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl 4-iodobenzoate CAS Name: 4-iodobenzoic acid 2-[(2S)-7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl ester IUPAC Name: 2-[(2S)-7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl 4-iodobenzoate Traditional Name: 4-iodobenzoic acid 2-[(2S)-3-keto-7-nitro-4H-1,4-benzoxazin-2-yl]ethyl ester Formula: C17H13IN2O6 MolecularWeight: 468.19939

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OCCC2C(=O)NC3=C(O2)C=C(C=C3)[N+](=O)[O-])I

Isomeric SMILES

C1=CC(=CC=C1C(=O)OCC[C@H]2C(=O)NC3=C(O2)C=C(C=C3)[N+](=O)[O-])I

InChI

InChI=1S/C17H13IN2O6/c18-11-3-1-10(2-4-11)17(22)25-8-7-14-16(21)19-13-6-5-12(20(23)24)9-15(13)26-14/h1-6,9,14H,7-8H2,(H,19,21)/t14-/m0/s1