2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]-(cyanomethyl)amino]ethanenitrile

Systemtic Name: 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]-(cyanomethyl)amino]ethanenitrile Openeye Name: 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile CAS Name: 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-4-pyrimidinyl]-(cyanomethyl)amino]acetonitrile IUPAC Name: 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile Traditional Name: 2-[cyanomethyl-[5-nitro-6-(piperonylamino)pyrimidin-4-yl]amino]acetonitrile Formula: C16H13N7O4 MolecularWeight: 367.31892

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC3=C(C(=NC=N3)N(CC#N)CC#N)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=C(C(=NC=N3)N(CC#N)CC#N)[N+](=O)[O-]

InChI

InChI=1S/C16H13N7O4/c17-3-5-22(6-4-18)16-14(23(24)25)15(20-9-21-16)19-8-11-1-2-12-13(7-11)27-10-26-12/h1-2,7,9H,5-6,8,10H2,(H,19,20,21)