10800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 7 7 6 6 6 6 6 6 6 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 10 11 11 12 13 14 14 14 9 20 6 6 7 7 10 11 9 12 14 10 13 12 13 15 16 17 18 19 1 1 1 2 1 2 1 1 1 2 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 20 2.5369 5.135 3.403 6.001 6.8671 4.269 6.001 3.403 3.403 4.269 5.135 4.269 5.135 2.5369 4.269 5.672 2.2269 2 2.8469 2 0.75 2.25 2.25 -2.25 -0.75 1.75 -1.25 -0.75 0.25 0.75 -0.75 -1.25 0.25 -1.25 -1.87 0.56 -0.7131 -1.56 -1.7869 0.44 8 8 8 8 8 8 8 8 9 10 11 11 9 12 10 13 12 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 245 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180633800000000000000000000000000000000000000300000000000000000010000001E00040800000C0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-4,6-dinitrophenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-4,6-dinitrophenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-4,6-dinitro-phenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-4,6-dinitro-phenol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZXVONLUNISGICL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.027671 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H6N2O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.13294 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 112 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.027671 14 0 0 0 0 0 0 0 1 4