5-isocyano-1,3-benzodioxole; technetium-99

Systemtic Name: 5-isocyano-1,3-benzodioxole; technetium-99 Openeye Name: 5-isocyano-1,3-benzodioxole; technetium-99 CAS Name: 5-isocyano-1,3-benzodioxole; technetium-99 IUPAC Name: 5-isocyano-1,3-benzodioxole; technetium-99 Traditional Name: 5-isocyano-1,3-benzodioxole; technetium-99 Formula: C48H30N6O12Tc MolecularWeight: 981.691055

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Descriptors Computed from Structure

Canonical SMILES:

[C-]#[N+]C1=CC2=C(C=C1)OCO2.[C-]#[N+]C1=CC2=C(C=C1)OCO2.[C-]#[N+]C1=CC2=C(C=C1)OCO2.[C-]#[N+]C1=CC2=C(C=C1)OCO2.[C-]#[N+]C1=CC2=C(C=C1)OCO2.[C-]#[N+]C1=CC2=C(C=C1)OCO2.[Tc]

Isomeric SMILES

[C-]#[N+]C1=CC2=C(C=C1)OCO2.[C-]#[N+]C1=CC2=C(C=C1)OCO2.[C-]#[N+]C1=CC2=C(C=C1)OCO2.[C-]#[N+]C1=CC2=C(C=C1)OCO2.[C-]#[N+]C1=CC2=C(C=C1)OCO2.[C-]#[N+]C1=CC2=C(C=C1)OCO2.[99Tc]

InChI

InChI=1S/6C8H5NO2.Tc/c6*1-9-6-2-3-7-8(4-6)11-5-10-7;/h6*2-4H,5H2;/i;;;;;;1+1