46937087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 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 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 19 19 19 20 15 38 6 6 7 7 17 18 9 11 13 21 10 22 23 12 24 25 15 16 14 26 27 28 29 30 19 31 32 17 18 33 20 20 34 35 36 37 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 8 9 11 13 21 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.866 2.866 2 6.3301 7.1962 2.866 6.3301 4.5981 5.4641 5.4641 4.5981 6.3301 3.732 6.3301 3.732 5.4641 3.732 5.4641 7.1962 4.5981 4.5981 5.6762 6.0747 5.252 4.8535 6.5422 6.9407 4.042 3.1951 3.422 6.1181 5.7196 6.001 7.5062 7.7331 6.8862 4.5981 2.3291 -0.75 -3.75 -2.25 -3.75 -2.25 -2.75 -2.75 0.25 0.75 1.75 -0.75 2.25 0.75 3.25 -1.25 -1.25 -2.25 -2.25 3.75 -2.75 0.87 0.1674 0.8577 2.3326 1.6423 1.6674 2.3577 1.2869 1.06 0.2131 3.8326 3.1423 -0.94 3.2131 4.06 4.2869 -3.37 -1.06 5 8 8 8 8 8 8 8 11 11 15 16 17 18 13 15 16 17 18 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 339 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800000000000000000000000000000000000000300000000000000000010000001E00040800000D0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0E00E80400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S)-1-methylhexyl]-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-heptan-2-yl]-4,6-dinitrophenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2<I>S</I>)-heptan-2-yl]-4,6-dinitrophenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-heptan-2-yl]-4,6-dinitrophenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-heptan-2-yl]-4,6-dinitro-phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S)-1-methylhexyl]-4,6-dinitro-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3/t9-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RROCMCBQTUYDSD-VIFPVBQESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.12157168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@H](C)C1=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 2021.05.07 282.12157168 20 1 1 0 0 0 0 0 1 -1