62329 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 8 8 8 8 8 8 7 7 7 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 2 -1 5 -1 7 1 8 1 9 1 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 7 8 7 8 9 9 12 13 19 11 14 15 16 12 13 17 18 22 23 24 25 26 27 28 29 30 19 20 19 21 31 32 33 34 35 36 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 28 29 30 31 32 33 34 35 36 7.1962 2 6.3301 2.866 3.732 5.4641 6.3301 2.866 4.5981 4.5981 4.5981 5.4641 3.732 4.5981 5.5981 3.5981 5.4641 3.732 4.5981 6.3301 2.866 5.2181 4.5981 3.9781 5.5981 6.2181 5.5981 3.5981 2.9781 3.5981 6.0201 6.8671 6.6401 2.556 2.3291 3.176 0.25 0.25 1.75 1.75 -2.75 -2.75 0.75 0.75 -2.25 1.75 0.75 0.25 0.25 2.75 1.75 1.75 -0.75 -0.75 -1.25 -1.25 -1.25 2.75 3.37 2.75 1.13 1.75 2.37 2.37 1.75 1.13 -1.7869 -1.56 -0.7131 -0.7131 -1.56 -1.7869 8 8 8 8 8 8 11 11 12 13 17 18 12 13 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 416 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800000000000000000000000000000000000000300000000000000000010000001C00040000000E0881180002C08010400081020440430082000020000020880000448A08202280D0D180200060800008C8071080C00F88000200040200001000040008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-<I>tert</I>-butyl-3,5-dimethyl-2,4,6-trinitrobenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XMWRWTSZNLOZFN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.09608521 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H15N3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.09608521 21 0 0 0 0 0 0 0 1 -1