216274 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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 11 11 11 12 12 12 13 14 14 15 16 17 13 29 6 6 7 7 15 16 9 11 12 18 10 19 20 13 14 21 22 23 24 25 26 15 16 27 17 17 28 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 4.5981 2 2.866 5.4641 3.732 2.866 4.5981 7.1962 6.3301 5.4641 8.0622 7.1962 4.5981 5.4641 3.732 4.5981 3.732 6.6592 6.7287 5.9316 8.3722 8.5991 7.7522 6.5762 7.1962 7.8162 6.001 3.1951 5.135 2.095 0.595 2.095 -2.405 -2.405 1.095 -1.905 0.595 1.095 0.595 1.095 -0.405 1.095 -0.405 0.595 -0.905 -0.405 0.285 1.57 1.57 0.5581 1.405 1.6319 -0.405 -1.025 -0.405 -0.715 -0.715 2.405 8 8 8 8 8 8 10 10 13 14 15 16 13 14 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 296 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00040800000D0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0E00E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isobutyl-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylpropyl)-4,6-dinitrophenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylpropyl)-4,6-dinitrophenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylpropyl)-4,6-dinitrophenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylpropyl)-4,6-dinitro-phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isobutyl-4,6-dinitro-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H12N2O5/c1-6(2)3-7-4-8(11(14)15)5-9(10(7)13)12(16)17/h4-6,13H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZCUZYXAJTZQRHO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.07462149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H12N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=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 2021.05.07 240.07462149 17 0 0 0 0 0 0 0 1 -1