8461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 3 -1 5 1 6 1 1 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 13 13 13 5 5 6 6 8 10 8 11 13 9 10 14 12 12 15 16 17 18 19 1 2 1 2 1 1 2 1 1 1 2 1 1 2 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 4.5981 2.866 5.4641 6.3301 3.732 5.4641 2.866 3.732 4.5981 4.5981 2.866 3.732 2 5.135 2.3291 3.732 2.31 1.4631 1.69 2.25 2.25 -2.25 -0.75 1.75 -1.25 0.25 0.75 0.25 -0.75 -0.75 -1.25 0.75 0.56 -1.06 -1.87 1.2869 1.06 0.2131 8 8 8 8 8 8 7 7 8 9 10 11 8 11 9 10 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 220 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 0000037180633800000000000000000000000000000000000000300000000000000000010000001C00040000000C0881180032C08010400081022442430082000020020028880000648A08202280D1D180200060800008C8071080000E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2,4-dinitro-benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2,4-dinitrobenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2,4-dinitrobenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2,4-dinitrobenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2,4-dinitro-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2,4-dinitro-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RMBFBMJGBANMMK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.03275668 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H6N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.13 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-] 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-] 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 2021.10.14 182.03275668 13 0 0 0 0 0 0 0 1 -1