6264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 2 -1 4 -1 6 1 7 1 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 13 11 6 6 7 7 8 9 10 11 10 12 14 13 13 15 16 1 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2 4.5981 2.866 5.4641 6.3301 3.732 5.4641 3.732 4.5981 4.5981 2.866 3.732 2.866 5.135 3.732 2.3291 0.75 2.25 2.25 -2.25 -0.75 1.75 -1.25 0.75 -0.75 0.25 0.25 -1.25 -0.75 0.56 -1.87 -1.06 8 8 8 8 8 8 8 8 9 9 11 12 10 11 10 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 224 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100633900000000000000000000000000000000000000300000000000000000010000001D0004000000080881100830C08010400081002442430082000020020028880000648A08202280D1D180200060800008C8071000000000000000040000000000000008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-fluoro-2,4-dinitro-benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-fluoro-2,4-dinitrobenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-fluoro-2,4-dinitrobenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-fluoro-2,4-dinitrobenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-fluoranyl-2,4-dinitro-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-fluoro-2,4-dinitro-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LOTKRQAVGJMPNV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.00768474 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H3FN2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.00768474 13 0 0 0 0 0 0 0 1 -1