(E)-4-methoxy-4-oxidanylidene-but-2-enoic acid; pyrido[4,3-b]indol-1-one; hydrate

Systemtic Name: (E)-4-methoxy-4-oxidanylidene-but-2-enoic acid; pyrido[4,3-b]indol-1-one; hydrate Openeye Name: (E)-4-methoxy-4-oxo-but-2-enoic acid; pyrido[4,3-b]indol-1-one; hydrate CAS Name: (E)-4-methoxy-4-oxo-2-butenoic acid; 1-pyrido[4,3-b]indolone; hydrate IUPAC Name: (E)-4-methoxy-4-oxobut-2-enoic acid; pyrido[4,3-b]indol-1-one; hydrate Traditional Name: (E)-4-keto-4-methoxy-but-2-enoic acid; pyrid[4,3-b]indol-1-one; hydrate Formula: C16H14N2O6 MolecularWeight: 330.29216

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C=CC(=O)O.C1=CC2=C3C(=CC=NC3=O)N=C2C=C1.O

Isomeric SMILES

COC(=O)/C=C/C(=O)O.C1=CC2=C3C(=CC=NC3=O)N=C2C=C1.O

InChI

InChI=1S/C11H6N2O.C5H6O4.H2O/c14-11-10-7-3-1-2-4-8(7)13-9(10)5-6-12-11;1-9-5(8)3-2-4(6)7;/h1-6H;2-3H,1H3,(H,6,7);1H2/b;3-2+;