methyl 4-(6-azanyl-5-oxidanylidene-hexan-3-yl)benzoate; 2,4,6-trinitrophenol

Systemtic Name: methyl 4-(6-azanyl-5-oxidanylidene-hexan-3-yl)benzoate; 2,4,6-trinitrophenol Openeye Name: methyl 4-(4-amino-1-ethyl-3-oxo-butyl)benzoate; picric acid CAS Name: 4-(6-amino-5-oxohexan-3-yl)benzoic acid methyl ester; 2,4,6-trinitrophenol IUPAC Name: methyl 4-(6-amino-5-oxohexan-3-yl)benzoate; 2,4,6-trinitrophenol Traditional Name: 4-(4-amino-1-ethyl-3-keto-butyl)benzoic acid methyl ester; picric acid Formula: C20H22N4O10 MolecularWeight: 478.40948

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(=O)CN)C1=CC=C(C=C1)C(=O)OC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC(CC(=O)CN)C1=CC=C(C=C1)C(=O)OC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H19NO3.C6H3N3O7/c1-3-10(8-13(16)9-15)11-4-6-12(7-5-11)14(17)18-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7,10H,3,8-9,15H2,1-2H3;1-2,10H