3-azanyl-5-nitro-4-oxidanyl-benzenesulfonic acid; 5-methyl-2-phenyl-1H-pyrazol-3-one

Systemtic Name: 3-azanyl-5-nitro-4-oxidanyl-benzenesulfonic acid; 5-methyl-2-phenyl-1H-pyrazol-3-one Openeye Name: 3-amino-4-hydroxy-5-nitro-benzenesulfonic acid; 5-methyl-2-phenyl-1H-pyrazol-3-one CAS Name: 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid; 5-methyl-2-phenyl-1H-pyrazol-3-one IUPAC Name: 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid; 5-methyl-2-phenyl-1H-pyrazol-3-one Traditional Name: 3-amino-4-hydroxy-5-nitro-besylic acid; 5-methyl-2-phenyl-3-pyrazolin-3-one Formula: C16H16N4O7S MolecularWeight: 408.38584

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)N(N1)C2=CC=CC=C2.C1=C(C=C(C(=C1[N+](=O)[O-])O)N)S(=O)(=O)O

Isomeric SMILES

CC1=CC(=O)N(N1)C2=CC=CC=C2.C1=C(C=C(C(=C1[N+](=O)[O-])O)N)S(=O)(=O)O

InChI

InChI=1S/C10H10N2O.C6H6N2O6S/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9;7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h2-7,11H,1H3;1-2,9H,7H2,(H,12,13,14)