2-methyl-1,3,5-trinitro-benzene; 2,4,6-trinitro-1,3,5-triazinane

Systemtic Name: 2-methyl-1,3,5-trinitro-benzene; 2,4,6-trinitro-1,3,5-triazinane Openeye Name: 2-methyl-1,3,5-trinitro-benzene; 2,4,6-trinitro-1,3,5-triazinane CAS Name: 2-methyl-1,3,5-trinitrobenzene; 2,4,6-trinitro-1,3,5-triazinane IUPAC Name: 2-methyl-1,3,5-trinitrobenzene; 2,4,6-trinitro-1,3,5-triazinane Traditional Name: 2-methyl-1,3,5-trinitro-benzene; 2,4,6-trinitro-1,3,5-triazinane Formula: C16H23N21O24 MolecularWeight: 893.48012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C1(NC(NC(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C1(NC(NC(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C1(NC(NC(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C1(NC(NC(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C1(NC(NC(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C1(NC(NC(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C7H5N3O6.3C3H6N6O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;3*10-7(11)1-4-2(8(12)13)6-3(5-1)9(14)15/h2-3H,1H3;3*1-6H