2,3-dinitrobenzoic acid; 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-5-carbonitrile

Systemtic Name: 2,3-dinitrobenzoic acid; 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-5-carbonitrile Openeye Name: 2,3-dinitrobenzoic acid; 3-(1-isopropyl-3,6-dihydro-2H-pyridin-4-yl)benzofuran-5-carbonitrile CAS Name: 2,3-dinitrobenzoic acid; 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-benzofurancarbonitrile IUPAC Name: 2,3-dinitrobenzoic acid; 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-5-carbonitrile Traditional Name: 2,3-dinitrobenzoic acid; 3-(1-isopropyl-3,6-dihydro-2H-pyridin-4-yl)benzofuran-5-carbonitrile Formula: C24H22N4O7 MolecularWeight: 478.45408

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1CCC(=CC1)C2=COC3=C2C=C(C=C3)C#N.C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC(C)N1CCC(=CC1)C2=COC3=C2C=C(C=C3)C#N.C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C17H18N2O.C7H4N2O6/c1-12(2)19-7-5-14(6-8-19)16-11-20-17-4-3-13(10-18)9-15(16)17;10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h3-5,9,11-12H,6-8H2,1-2H3;1-3H,(H,10,11)