123207 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 13 14 15 15 15 10 23 6 6 7 7 12 13 9 10 11 15 16 17 12 13 18 14 14 19 20 21 22 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 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 20 21 22 23 2.5369 5.135 3.403 6.001 6.8671 4.269 6.001 3.403 2.5369 3.403 4.269 4.269 5.135 5.135 2.5369 2.3249 1.9264 4.269 5.672 1.9169 2.5369 3.1569 2 0.75 2.25 2.25 -2.25 -0.75 1.75 -1.25 -0.75 -1.25 0.25 -1.25 0.75 -0.75 0.25 -2.25 -0.6674 -1.3577 -1.87 0.56 -2.25 -2.87 -2.25 0.44 8 8 8 8 8 8 8 8 10 11 12 13 10 11 12 13 14 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 259 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00040800000C0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0A00E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-4,6-dinitrophenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-4,6-dinitrophenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-4,6-dinitrophenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-4,6-dinitro-phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-4,6-dinitro-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H8N2O5/c1-2-5-3-6(9(12)13)4-7(8(5)11)10(14)15/h3-4,11H,2H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SYWMIOFIFBKHTK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.04332136 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H8N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.04332136 15 0 0 0 0 0 0 0 1 -1