2-[3-(2-azanylethyl)phenyl]ethanamine; 2,4,6-trinitrophenol

Systemtic Name: 2-[3-(2-azanylethyl)phenyl]ethanamine; 2,4,6-trinitrophenol Openeye Name: 2-[3-(2-aminoethyl)phenyl]ethanamine; picric acid CAS Name: 2-[3-(2-aminoethyl)phenyl]ethanamine; 2,4,6-trinitrophenol IUPAC Name: 2-[3-(2-aminoethyl)phenyl]ethanamine; 2,4,6-trinitrophenol Traditional Name: 2-[3-(2-aminoethyl)phenyl]ethylamine; picric acid Formula: C22H22N8O14 MolecularWeight: 622.45528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H16N2.2C6H3N3O7/c11-6-4-9-2-1-3-10(8-9)5-7-12;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-3,8H,4-7,11-12H2;2*1-2,10H