Molecule ID: 62329

IUPAC Name: 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

Description: The molecule is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has a role as an explosive, a fragrance and a carcinogenic agent. It derives from a 1,3,5-trinitrobenzene and a m-xylene.

SMILES: Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]

SELFIES: [C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1]

InChI: InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 3.8