5-(isocyanomethyl)-1,3-benzodioxole; technetium-99

Systemtic Name: 5-(isocyanomethyl)-1,3-benzodioxole; technetium-99 Openeye Name: 5-(isocyanomethyl)-1,3-benzodioxole; technetium-99 CAS Name: 5-(isocyanomethyl)-1,3-benzodioxole; technetium-99 IUPAC Name: 5-(isocyanomethyl)-1,3-benzodioxole; technetium-99 Traditional Name: 5-(isocyanomethyl)-1,3-benzodioxole; technetium-99 Formula: C54H42N6O12Tc MolecularWeight: 1065.850535

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Descriptors Computed from Structure

Canonical SMILES:

[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[Tc]

Isomeric SMILES

[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[C-]#[N+]CC1=CC2=C(C=C1)OCO2.[99Tc]

InChI

InChI=1S/6C9H7NO2.Tc/c6*1-10-5-7-2-3-8-9(4-7)12-6-11-8;/h6*2-4H,5-6H2;/i;;;;;;1+1