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 28 29 30 25 26 27 22 23 24 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 2 7.1962 2.866 6.3301 3.732 5.4641 2.866 6.3301 4.5981 4.5981 4.5981 3.732 5.4641 4.5981 5.5981 3.5981 3.732 5.4641 4.5981 2.866 6.3301 3.5981 2.9781 3.5981 5.5981 6.2181 5.5981 5.2181 4.5981 3.9781 2.556 2.3291 3.176 6.0201 6.8671 6.6401 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 2.37 1.75 1.13 1.13 1.75 2.37 2.75 3.37 2.75 -0.7131 -1.56 -1.7869 -1.7869 -1.56 -0.7131 8 8 8 8 8 8 11 11 12 13 17 18 12 13 17 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 416 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371C0733800000000000000000000000000000000000000300000000000000000010000001C00040000000E0881180002C08010400081020440430082000020000020880000448A08202280D0D180200060800008C8071080C00F88000200040200001000040008040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 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 1.0.3 InChI nist.gov 2011.04.04 XMWRWTSZNLOZFN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 3.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 297.096085 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C12H15N3O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 297.264 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 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 3.384 Cactvs xemistry.com 2011.04.04 138 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 297.096085 21 0 0 0 0 0 0 0 1 1