4-ethanoylbenzenecarbonitrile; 4-[(4-methoxy-4-oxidanylidene-butanoyl)amino]-3-nitro-benzoic acid

Systemtic Name: 4-ethanoylbenzenecarbonitrile; 4-[(4-methoxy-4-oxidanylidene-butanoyl)amino]-3-nitro-benzoic acid Openeye Name: 4-acetylbenzonitrile; 4-[(4-methoxy-4-oxo-butanoyl)amino]-3-nitro-benzoic acid CAS Name: 4-acetylbenzonitrile; 4-[(4-methoxy-1,4-dioxobutyl)amino]-3-nitrobenzoic acid IUPAC Name: 4-acetylbenzonitrile; 4-[(4-methoxy-4-oxobutanoyl)amino]-3-nitrobenzoic acid Traditional Name: 4-acetylbenzonitrile; 4-[(4-keto-4-methoxy-butanoyl)amino]-3-nitro-benzoic acid Formula: C21H19N3O8 MolecularWeight: 441.39086

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)C#N.COC(=O)CCC(=O)NC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)C#N.COC(=O)CCC(=O)NC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C12H12N2O7.C9H7NO/c1-21-11(16)5-4-10(15)13-8-3-2-7(12(17)18)6-9(8)14(19)20;1-7(11)9-4-2-8(6-10)3-5-9/h2-3,6H,4-5H2,1H3,(H,13,15)(H,17,18);2-5H,1H3