2-cyano-5-(4,4-dimethyl-2-oxidanylidene-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylic acid

Systemtic Name: 2-cyano-5-(4,4-dimethyl-2-oxidanylidene-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylic acid Openeye Name: 2-cyano-5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylic acid CAS Name: 2-cyano-5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-1-pyrrolecarboxylic acid IUPAC Name: 2-cyano-5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylic acid Traditional Name: 2-cyano-5-(2-keto-4,4-dimethyl-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylic acid Formula: C16H13N3O4 MolecularWeight: 311.29212

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)O)C#N)NC(=O)O1)C

Isomeric SMILES

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)O)C#N)NC(=O)O1)C

InChI

InChI=1S/C16H13N3O4/c1-16(2)11-7-9(3-5-12(11)18-14(20)23-16)13-6-4-10(8-17)19(13)15(21)22/h3-7H,1-2H3,(H,18,20)(H,21,22)