7492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 -1 2 -1 5 1 6 1 1 2 3 4 5 6 7 7 8 8 9 9 10 11 11 12 5 6 5 6 7 8 9 11 10 12 10 13 14 12 15 16 1 1 2 2 1 1 2 1 2 1 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 3.732 2 2 3.732 2.866 2.866 2.866 2.866 3.732 3.732 2 2 4.269 4.269 1.4631 1.4631 2.5 -2.5 2.5 -2.5 2 -2 1 -1 0.5 -0.5 0.5 -0.5 0.81 -0.81 0.81 -0.81 8 8 8 8 8 8 7 7 8 8 9 11 9 11 10 12 10 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 0000037180633800000000000000000000000000000000000000300000000000000000010000001C0004000000080881100030C08010400081002442430082000020020028880000648A08202280919180200060800008C8071000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dinitrobenzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dinitrobenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dinitrobenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dinitrobenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dinitrobenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dinitrobenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FYFDQJRXFWGIBS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.01710661 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H4N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-] 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 2021.10.14 168.01710661 12 0 0 0 0 0 0 0 1 -1