4-[(5,5-dimethyl-2-nitro-3-oxidanylidene-cyclohexen-1-yl)amino]butanoic acid hydrate

Systemtic Name: 4-[(5,5-dimethyl-2-nitro-3-oxidanylidene-cyclohexen-1-yl)amino]butanoic acid hydrate Openeye Name: 4-[(5,5-dimethyl-2-nitro-3-oxo-cyclohexen-1-yl)amino]butanoic acid hydrate CAS Name: 4-[(5,5-dimethyl-2-nitro-3-oxo-1-cyclohexenyl)amino]butanoic acid hydrate IUPAC Name: 4-[(5,5-dimethyl-2-nitro-3-oxocyclohexen-1-yl)amino]butanoic acid hydrate Traditional Name: 4-[(3-keto-5,5-dimethyl-2-nitro-cyclohexen-1-yl)amino]butyric acid hydrate Formula: C12H20N2O6 MolecularWeight: 288.297

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=C(C(=O)C1)[N+](=O)[O-])NCCCC(=O)O)C.O

Isomeric SMILES

CC1(CC(=C(C(=O)C1)[N+](=O)[O-])NCCCC(=O)O)C.O

InChI

InChI=1S/C12H18N2O5.H2O/c1-12(2)6-8(13-5-3-4-10(16)17)11(14(18)19)9(15)7-12;/h13H,3-7H2,1-2H3,(H,16,17);1H2