[2-(butan-2-ylamino)-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate

Systemtic Name: [2-(butan-2-ylamino)-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [2-oxo-2-(sec-butylamino)ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid [2-(butan-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(butan-2-ylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [2-keto-2-(sec-butylamino)ethyl] ester Formula: C16H21N3O5 MolecularWeight: 335.35504

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)COC(=O)C1=CC(=C(C=C1)NC2CC2)[N+](=O)[O-]

Isomeric SMILES

CCC(C)NC(=O)COC(=O)C1=CC(=C(C=C1)NC2CC2)[N+](=O)[O-]

InChI

InChI=1S/C16H21N3O5/c1-3-10(2)17-15(20)9-24-16(21)11-4-7-13(18-12-5-6-12)14(8-11)19(22)23/h4,7-8,10,12,18H,3,5-6,9H2,1-2H3,(H,17,20)