2-[2-cyano-5-(4,4-dimethyl-1-oxidanidyl-2H-3,1-benzoxazin-6-yl)pyrrol-1-yl]ethanoic acid

Systemtic Name: 2-[2-cyano-5-(4,4-dimethyl-1-oxidanidyl-2H-3,1-benzoxazin-6-yl)pyrrol-1-yl]ethanoic acid Openeye Name: 2-[2-cyano-5-(4,4-dimethyl-1-oxido-2H-3,1-benzoxazin-6-yl)pyrrol-1-yl]acetic acid CAS Name: 2-[2-cyano-5-(4,4-dimethyl-1-oxido-2H-3,1-benzoxazin-6-yl)-1-pyrrolyl]acetic acid IUPAC Name: 2-[2-cyano-5-(4,4-dimethyl-1-oxido-2H-3,1-benzoxazin-6-yl)pyrrol-1-yl]acetic acid Traditional Name: 2-[2-cyano-5-(4,4-dimethyl-1-oxido-2H-3,1-benzoxazin-6-yl)pyrrol-1-yl]acetic acid Formula: C17H16N3O4- MolecularWeight: 326.32664

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)C3=CC=C(N3CC(=O)O)C#N)N(CO1)[O-])C

Isomeric SMILES

CC1(C2=C(C=CC(=C2)C3=CC=C(N3CC(=O)O)C#N)N(CO1)[O-])C

InChI

InChI=1S/C17H16N3O4/c1-17(2)13-7-11(3-5-15(13)20(23)10-24-17)14-6-4-12(8-18)19(14)9-16(21)22/h3-7H,9-10H2,1-2H3,(H,21,22)/q-1