CID | 6 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 224 |
pubchem_cactvs_hbond_acceptor | 4 |
pubchem_cactvs_hbond_donor | 0 |
pubchem_cactvs_rotatable_bond | 0 |
pubchem_cactvs_subskeys | AAADcQBjOAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIEAAAACAqBECAwwIAQQACBACRCQwCCAAAgBwAoiAAAZooIICKB09GAIABggAAIyAcQAAAAAABAAAQAABAAAIAACAAAIAAAAAAAAA== |
pubchem_iupac_openeye_name | 1-chloro-2,4-dinitro-benzene |
pubchem_iupac_cas_name | 1-chloro-2,4-dinitrobenzene |
pubchem_iupac_systematic_name | 1-chloro-2,4-dinitro-benzene |
pubchem_iupac_traditional_name | 1-chloro-2,4-dinitro-benzene |
pubchem_nist_inchi | InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 201.978134 |
pubchem_molecular_formula | C6H3ClN2O4 |
pubchem_molecular_weight | 202.55202 |
pubchem_openeye_can_smiles | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl |
pubchem_openeye_iso_smiles | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl |
pubchem_cactvs_tpsa | 86.3 |
pubchem_monoisotopic_weight | 201.978134 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 13 |
pubchem_atom_def_stereo_count | 0 |
pubchem_atom_udef_stereo_count | 0 |
pubchem_bond_def_stereo_count | 0 |
pubchem_bond_udef_stereo_count | 0 |
pubchem_isotopic_atom_count | 0 |
pubchem_component_count | 1 |
pubchem_cactvs_tauto_count | 1 |
pubchem_bondannotations | 11 13 8
12 13 8
8 10 8
8 11 8
9 10 8
9 12 8 |