2-(aminocarbonylamino)-3-(2,3-dimethyl-6-nitro-phenyl)propanoic acid hydrate

Systemtic Name: 2-(aminocarbonylamino)-3-(2,3-dimethyl-6-nitro-phenyl)propanoic acid hydrate Openeye Name: 3-(2,3-dimethyl-6-nitro-phenyl)-2-ureido-propanoic acid hydrate CAS Name: 2-(carbamoylamino)-3-(2,3-dimethyl-6-nitrophenyl)propanoic acid hydrate IUPAC Name: 2-(carbamoylamino)-3-(2,3-dimethyl-6-nitrophenyl)propanoic acid hydrate Traditional Name: 3-(2,3-dimethyl-6-nitro-phenyl)-2-ureido-propionic acid hydrate Formula: C12H17N3O6 MolecularWeight: 299.27988

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H15N3O5.H2O/c1-6-3-4-10(15(19)20)8(7(6)2)5-9(11(16)17)14-12(13)18;/h3-4,9H,5H2,1-2H3,(H,16,17)(H3,13,14,18);1H2