4-nitro-2-[[4-(2-oxidanylidene-1,3-benzoxazol-3-yl)butanoylamino]methyl]phenolate

Systemtic Name: 4-nitro-2-[[4-(2-oxidanylidene-1,3-benzoxazol-3-yl)butanoylamino]methyl]phenolate Openeye Name: 4-nitro-2-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]methyl]phenolate CAS Name: 4-nitro-2-[[[1-oxo-4-(2-oxo-1,3-benzoxazol-3-yl)butyl]amino]methyl]phenolate IUPAC Name: 4-nitro-2-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]methyl]phenolate Traditional Name: 2-[[4-(2-keto-1,3-benzoxazol-3-yl)butanoylamino]methyl]-4-nitro-phenolate Formula: C18H16N3O6- MolecularWeight: 370.33614

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N(C(=O)O2)CCCC(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

Isomeric SMILES

C1=CC=C2C(=C1)N(C(=O)O2)CCCC(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

InChI

InChI=1S/C18H17N3O6/c22-15-8-7-13(21(25)26)10-12(15)11-19-17(23)6-3-9-20-14-4-1-2-5-16(14)27-18(20)24/h1-2,4-5,7-8,10,22H,3,6,9,11H2,(H,19,23)/p-1