2-[4-(2-methylpropyl)phenyl]ethanoate; 2,4,6-trinitrophenolate

Systemtic Name: 2-[4-(2-methylpropyl)phenyl]ethanoate; 2,4,6-trinitrophenolate Openeye Name: 2-(4-isobutylphenyl)acetate; 2,4,6-trinitrophenolate CAS Name: 2-[4-(2-methylpropyl)phenyl]acetate; 2,4,6-trinitrophenolate IUPAC Name: 2-[4-(2-methylpropyl)phenyl]acetate; 2,4,6-trinitrophenolate Traditional Name: 2-(4-isobutylphenyl)acetate picrate Formula: C18H17N3O9-2 MolecularWeight: 419.34228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H16O2.C6H3N3O7/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6,9H,7-8H2,1-2H3,(H,13,14);1-2,10H/p-2