3-(benzotriazol-1-ylcarbonyl)-1-ethyl-[1,3]dioxolo[4,5-g]cinnolin-4-one hydrate

Systemtic Name: 3-(benzotriazol-1-ylcarbonyl)-1-ethyl-[1,3]dioxolo[4,5-g]cinnolin-4-one hydrate Openeye Name: 3-(benzotriazole-1-carbonyl)-1-ethyl-[1,3]dioxolo[4,5-g]cinnolin-4-one hydrate CAS Name: 3-[1-benzotriazolyl(oxo)methyl]-1-ethyl-[1,3]dioxolo[4,5-g]cinnolin-4-one hydrate IUPAC Name: 3-(benzotriazole-1-carbonyl)-1-ethyl-[1,3]dioxolo[4,5-g]cinnolin-4-one hydrate Traditional Name: 3-(benzotriazole-1-carbonyl)-1-ethyl-[1,3]dioxolo[4,5-g]cinnolin-4-one hydrate Formula: C36H28N10O9 MolecularWeight: 744.66912

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)N4C5=CC=CC=C5N=N4)OCO3.CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)N4C5=CC=CC=C5N=N4)OCO3.O

Isomeric SMILES

CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)N4C5=CC=CC=C5N=N4)OCO3.CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)N4C5=CC=CC=C5N=N4)OCO3.O

InChI

InChI=1S/2C18H13N5O4.H2O/c2*1-2-22-13-8-15-14(26-9-27-15)7-10(13)17(24)16(20-22)18(25)23-12-6-4-3-5-11(12)19-21-23;/h2*3-8H,2,9H2,1H3;1H2