3014259 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 39 40 41 42 43 44 8 8 8 8 8 7 7 6 6 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 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 21 22 17 44 6 6 7 7 20 21 9 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 16 33 34 15 35 36 19 37 38 17 18 20 21 39 40 41 42 22 22 43 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 4.5981 2 2.866 5.4641 3.732 2.866 4.5981 8.9282 8.0622 9.7942 7.1962 10.6603 6.3301 11.5263 12.3923 5.4641 4.5981 5.4641 13.2583 3.732 4.5981 3.732 8.5297 9.3267 8.4607 7.6636 10.1928 9.3957 6.7976 7.5947 10.2617 11.0588 6.7287 5.9316 11.9248 11.1278 11.9938 12.7908 6.001 13.5683 13.7953 12.9483 3.1951 5.135 2.095 0.595 2.095 -2.405 -2.405 1.095 -1.905 0.595 1.095 1.095 0.595 0.595 1.095 1.095 0.595 0.595 1.095 -0.405 1.095 0.595 -0.905 -0.405 0.1201 0.1201 1.57 1.57 1.57 1.57 0.1201 0.1201 0.1201 0.1201 1.57 1.57 1.57 1.57 0.1201 0.1201 -0.715 0.5581 1.405 1.6319 -0.715 2.405 8 8 8 8 8 8 16 16 17 18 20 21 17 18 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 353 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000000000000000000000300000000000000000010000001E00040800000C0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0E00E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dinitro-6-nonyl-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dinitro-6-nonylphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dinitro-6-nonylphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dinitro-6-nonylphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dinitro-6-nonyl-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dinitro-6-nonyl-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-9-12-10-13(16(19)20)11-14(15(12)18)17(21)22/h10-11,18H,2-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HQSOWTFKIVOSPB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.15287181 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H22N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.15287181 22 0 0 0 0 0 0 0 1 -1