[4-(3-methylbutanoylamino)-2-nitro-phenyl] thiocyanate

Systemtic Name: [4-(3-methylbutanoylamino)-2-nitro-phenyl] thiocyanate Openeye Name: [4-(3-methylbutanoylamino)-2-nitro-phenyl] thiocyanate CAS Name: thiocyanic acid [4-[(3-methyl-1-oxobutyl)amino]-2-nitrophenyl] ester IUPAC Name: [4-(3-methylbutanoylamino)-2-nitrophenyl] thiocyanate Traditional Name: thiocyanic acid [4-(isovalerylamino)-2-nitro-phenyl] ester Formula: C12H13N3O3S MolecularWeight: 279.31492

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC(=C(C=C1)SC#N)[N+](=O)[O-]

Isomeric SMILES

CC(C)CC(=O)NC1=CC(=C(C=C1)SC#N)[N+](=O)[O-]

InChI

InChI=1S/C12H13N3O3S/c1-8(2)5-12(16)14-9-3-4-11(19-7-13)10(6-9)15(17)18/h3-4,6,8H,5H2,1-2H3,(H,14,16)