59708724 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 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 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 9 10 10 11 12 12 13 14 15 15 16 16 16 17 17 17 9 27 6 6 7 7 11 13 9 10 12 11 13 18 14 15 19 14 20 16 17 21 22 23 24 25 26 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 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 24 25 26 27 4.5981 2 2.866 5.4641 3.732 2.866 4.5981 5.4641 4.5981 5.4641 3.732 6.3301 4.5981 3.732 7.1962 8.0622 7.1962 6.001 6.3301 3.1951 8.3722 8.5991 7.7522 6.5762 7.1962 7.8162 5.135 2.095 0.595 2.095 -2.405 -2.405 1.095 -1.905 0.595 1.095 -0.405 0.595 1.095 -0.905 -0.405 0.595 1.095 -0.405 -0.715 1.715 -0.715 0.5581 1.405 1.6319 -0.405 -1.025 -0.405 2.405 8 8 8 8 8 8 8 8 9 10 11 13 9 10 11 13 14 14 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 340 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 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00040800000C0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylprop-1-enyl)-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylprop-1-enyl)-4,6-dinitrophenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylprop-1-enyl)-4,6-dinitrophenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylprop-1-enyl)-4,6-dinitrophenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylprop-1-enyl)-4,6-dinitro-phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylprop-1-enyl)-4,6-dinitro-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H10N2O5/c1-6(2)3-7-4-8(11(14)15)5-9(10(7)13)12(16)17/h3-5,13H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RACXZUPLRQFNQM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.05897142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H10N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O)C 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 2021.05.07 238.05897142 17 0 0 0 0 0 0 0 1 -1