7,8-dimethyl-3-oxidanyl-2-oxidanylidene-4H-chromene-3-carbonitrile hydrate

Systemtic Name: 7,8-dimethyl-3-oxidanyl-2-oxidanylidene-4H-chromene-3-carbonitrile hydrate Openeye Name: 3-hydroxy-7,8-dimethyl-2-oxo-chromane-3-carbonitrile hydrate CAS Name: 3-hydroxy-7,8-dimethyl-2-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile hydrate IUPAC Name: 3-hydroxy-7,8-dimethyl-2-oxo-4H-chromene-3-carbonitrile hydrate Traditional Name: 3-hydroxy-2-keto-7,8-dimethyl-chroman-3-carbonitrile hydrate Formula: C12H13NO4 MolecularWeight: 235.23592

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(CC(C(=O)O2)(C#N)O)C=C1)C.O

Isomeric SMILES

CC1=C(C2=C(CC(C(=O)O2)(C#N)O)C=C1)C.O

InChI

InChI=1S/C12H11NO3.H2O/c1-7-3-4-9-5-12(15,6-13)11(14)16-10(9)8(7)2;/h3-4,15H,5H2,1-2H3;1H2