10707 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 9 9 10 10 11 11 12 5 6 5 6 7 8 8 9 10 11 13 12 14 12 15 16 1 1 2 2 1 1 1 2 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 2 5.4641 2.866 3.732 2.866 4.5981 3.732 4.5981 3.732 5.4641 4.5981 5.4641 3.1951 6.001 4.5981 6.001 -0.25 1.75 1.25 1.75 0.25 1.25 -0.25 0.25 -1.25 -0.25 -1.75 -1.25 -1.56 0.06 -2.37 -1.56 8 8 8 8 8 8 7 7 8 9 10 11 8 9 10 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 173 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 0000037180633800000000000000000000000000000000000000300000000000000000010000001C0004000000080881100030C08010400081002442430082000020020028880000748A08602280919180200060808008C8071000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dinitrobenzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dinitrobenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dinitrobenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dinitrobenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dinitrobenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dinitrobenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IZUKQUVSCNEFMJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 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=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=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