3014261 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 13 13 14 15 16 16 16 17 12 29 6 6 7 7 14 15 9 10 18 19 11 20 21 12 13 16 22 23 14 15 24 17 17 25 26 27 28 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 21 22 23 24 25 26 27 28 29 4.5981 2 2.866 5.4641 3.732 2.866 4.5981 6.3301 7.1962 5.4641 8.0622 4.5981 5.4641 3.732 4.5981 8.9282 3.732 6.7287 5.9316 6.7976 7.5947 8.4607 7.6636 6.001 8.6182 9.4651 9.2382 3.1951 5.135 2.095 0.595 2.095 -2.405 -2.405 1.095 -1.905 1.095 0.595 0.595 1.095 1.095 -0.405 0.595 -0.905 0.595 -0.405 1.57 1.57 0.1201 0.1201 1.57 1.57 -0.715 0.0581 0.285 1.1319 -0.715 2.405 8 8 8 8 8 8 10 10 12 13 14 15 12 13 14 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 285 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00040800000C0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0A00E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4,6-dinitrophenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4,6-dinitrophenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4,6-dinitrophenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4,6-dinitro-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4,6-dinitro-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H12N2O5/c1-2-3-4-7-5-8(11(14)15)6-9(10(7)13)12(16)17/h5-6,13H,2-4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFEPQLBWTUGJHR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.07462149 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H12N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=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 2021.10.14 240.07462149 17 0 0 0 0 0 0 0 1 -1