ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-oxidanylidene-5-pyridin-2-yl-pentanoate

Systemtic Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-oxidanylidene-5-pyridin-2-yl-pentanoate Openeye Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-oxo-5-(2-pyridyl)pentanoate CAS Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-3-oxo-5-(2-pyridinyl)pentanoic acid ethyl ester IUPAC Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-3-oxo-5-pyridin-2-ylpentanoate Traditional Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-keto-5-(2-pyridyl)valeric acid ethyl ester Formula: C21H22N2O7 MolecularWeight: 414.40858

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2)C(=O)CCC3=CC=CC=N3

Isomeric SMILES

CCOC(=O)C(C(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2)C(=O)CCC3=CC=CC=N3

InChI

InChI=1S/C21H22N2O7/c1-2-28-21(25)20(17(24)8-7-15-5-3-4-10-22-15)16(12-23(26)27)14-6-9-18-19(11-14)30-13-29-18/h3-6,9-11,16,20H,2,7-8,12-13H2,1H3