2-[(S)-benzotriazol-1-yl-[(3-ethanoylphenyl)amino]methyl]-4-nitro-phenolate

Systemtic Name: 2-[(S)-benzotriazol-1-yl-[(3-ethanoylphenyl)amino]methyl]-4-nitro-phenolate Openeye Name: 2-[(S)-(3-acetylanilino)-(benzotriazol-1-yl)methyl]-4-nitro-phenolate CAS Name: 2-[(S)-(3-acetylanilino)-(1-benzotriazolyl)methyl]-4-nitrophenolate IUPAC Name: 2-[(S)-(3-acetylanilino)-(benzotriazol-1-yl)methyl]-4-nitrophenolate Traditional Name: 2-[(S)-(3-acetylanilino)-(benzotriazol-1-yl)methyl]-4-nitro-phenolate Formula: C21H16N5O4- MolecularWeight: 402.38284

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)NC(C2=C(C=CC(=C2)[N+](=O)[O-])[O-])N3C4=CC=CC=C4N=N3

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)N[C@H](C2=C(C=CC(=C2)[N+](=O)[O-])[O-])N3C4=CC=CC=C4N=N3

InChI

InChI=1S/C21H17N5O4/c1-13(27)14-5-4-6-15(11-14)22-21(17-12-16(26(29)30)9-10-20(17)28)25-19-8-3-2-7-18(19)23-24-25/h2-12,21-22,28H,1H3/p-1/t21-/m0/s1