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

Systemtic Name: 4-ethanoylbenzenecarbonitrile; 4-[(3-methoxy-3-oxidanylidene-propanoyl)amino]-3-nitro-benzoic acid Openeye Name: 4-acetylbenzonitrile; 4-[(3-methoxy-3-oxo-propanoyl)amino]-3-nitro-benzoic acid CAS Name: 4-acetylbenzonitrile; 4-[(3-methoxy-1,3-dioxopropyl)amino]-3-nitrobenzoic acid IUPAC Name: 4-acetylbenzonitrile; 4-[(3-methoxy-3-oxopropanoyl)amino]-3-nitrobenzoic acid Traditional Name: 4-acetylbenzonitrile; 4-[(3-keto-3-methoxy-propanoyl)amino]-3-nitro-benzoic acid Formula: C20H17N3O8 MolecularWeight: 427.36428

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C11H10N2O7.C9H7NO/c1-20-10(15)5-9(14)12-7-3-2-6(11(16)17)4-8(7)13(18)19;1-7(11)9-4-2-8(6-10)3-5-9/h2-4H,5H2,1H3,(H,12,14)(H,16,17);2-5H,1H3