3092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 -1 4 -1 6 1 7 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 12 13 14 15 15 15 16 6 6 7 7 11 13 16 22 23 10 11 15 12 16 14 13 17 14 18 19 20 21 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 3.732 2.866 2 6.3301 7.1962 2.866 6.3301 5.4641 3.732 4.5981 3.732 5.4641 5.4641 4.5981 2.866 4.5981 6.001 4.5981 3.176 2.3291 2.556 5.4641 6.001 1.94 -2.56 -1.06 -2.56 -1.06 -1.56 -1.56 1.94 -0.06 0.44 -1.06 -0.06 -1.06 -1.56 0.44 1.44 0.25 -2.18 0.9769 0.75 -0.0969 2.56 1.63 8 8 8 8 8 8 9 9 10 11 12 13 10 11 12 14 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180733800000000000000000000000000000000000000300000000000000000010000001E00140000000C0881980032C0805040008902255253008200002402002088010064CA08203280D5D180210060800008C9871C88808E88000040041200001000008008240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3,5-dinitro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3,5-dinitrobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3,5-dinitrobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3,5-dinitrobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3,5-dinitro-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3,5-dinitro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZEFNOZRLAWVAQF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.03857033 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H7N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 135 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.03857033 16 0 0 0 0 0 0 0 1 -1