3-[methyl-[4-nitro-5-(3-oxidanylpropylamino)-2,1,3-benzoxadiazol-7-yl]amino]propanenitrile

Systemtic Name: 3-[methyl-[4-nitro-5-(3-oxidanylpropylamino)-2,1,3-benzoxadiazol-7-yl]amino]propanenitrile Openeye Name: 3-[[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]-methyl-amino]propanenitrile CAS Name: 3-[[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile IUPAC Name: 3-[[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile Traditional Name: 3-[[6-(3-hydroxypropylamino)-7-nitro-benzofurazan-4-yl]-methyl-amino]propionitrile Formula: C13H16N6O4 MolecularWeight: 320.30394

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC#N)C1=CC(=C(C2=NON=C12)[N+](=O)[O-])NCCCO

Isomeric SMILES

CN(CCC#N)C1=CC(=C(C2=NON=C12)[N+](=O)[O-])NCCCO

InChI

InChI=1S/C13H16N6O4/c1-18(6-2-4-14)10-8-9(15-5-3-7-20)13(19(21)22)12-11(10)16-23-17-12/h8,15,20H,2-3,5-7H2,1H3