[4-[(4S,5S)-6-methylidene-5-nitro-2-oxidanylidene-1,3-diazinan-4-yl]phenyl] ethanoate

Systemtic Name: [4-[(4S,5S)-6-methylidene-5-nitro-2-oxidanylidene-1,3-diazinan-4-yl]phenyl] ethanoate Openeye Name: [4-[(4S,5S)-6-methylene-5-nitro-2-oxo-hexahydropyrimidin-4-yl]phenyl] acetate CAS Name: acetic acid [4-[(4S,5S)-6-methylene-5-nitro-2-oxo-1,3-diazinan-4-yl]phenyl] ester IUPAC Name: [4-[(4S,5S)-6-methylidene-5-nitro-2-oxo-1,3-diazinan-4-yl]phenyl] acetate Traditional Name: acetic acid [4-[(4S,5S)-2-keto-6-methylene-5-nitro-hexahydropyrimidin-4-yl]phenyl] ester Formula: C13H13N3O5 MolecularWeight: 291.25942

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=C(C=C1)C2C(C(=C)NC(=O)N2)[N+](=O)[O-]

Isomeric SMILES

CC(=O)OC1=CC=C(C=C1)[C@H]2[C@@H](C(=C)NC(=O)N2)[N+](=O)[O-]

InChI

InChI=1S/C13H13N3O5/c1-7-12(16(19)20)11(15-13(18)14-7)9-3-5-10(6-4-9)21-8(2)17/h3-6,11-12H,1H2,2H3,(H2,14,15,18)/t11-,12+/m0/s1