45923492 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 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 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 11 30 6 6 7 7 13 14 9 10 21 22 11 12 16 17 13 14 23 15 15 24 18 25 19 26 20 27 20 28 29 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 2 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 30 6.3301 8.9282 8.0622 7.1962 5.4641 8.0622 6.3301 4.5981 5.4641 3.732 6.3301 5.4641 7.1962 6.3301 7.1962 2.866 3.732 2 2.866 2 4.9966 4.1996 4.9272 7.7331 2.866 4.269 1.4631 2.866 1.4631 5.7932 2.095 0.595 2.095 -2.405 -2.405 1.095 -1.905 1.095 0.595 0.595 1.095 -0.405 0.595 -0.905 -0.405 1.095 -0.405 0.595 -0.905 -0.405 1.57 1.57 -0.715 -0.715 1.715 -0.715 0.905 -1.525 -0.715 2.405 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 13 14 16 17 18 19 11 12 16 17 13 14 15 15 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 359 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800000000000000000000000000000000000000306000000000000000014000001E00040800000C0C81980030C680104200810224424300820000202200288800056C8A0A262292D1D380700064C05108D807B0C0E00E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dinitro-6-(phenylmethyl)phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-4,6-dinitrophenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-4,6-dinitrophenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dinitro-6-(phenylmethyl)phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-4,6-dinitro-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10N2O5/c16-13-10(6-9-4-2-1-3-5-9)7-11(14(17)18)8-12(13)15(19)20/h1-5,7-8,16H,6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JIJXVZUZQWDUPD-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 2021.10.14 274.05897142 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC2=C(C(=CC(=C2)[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 2021.10.14 274.05897142 20 0 0 0 0 0 0 0 1 -1