59085066 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 23 3 1 -1 6 1 1 2 3 3 4 5 5 6 7 7 7 8 9 10 10 11 11 12 12 12 13 14 15 15 15 6 6 4 14 15 8 14 9 8 10 12 9 11 13 16 13 17 18 19 20 21 22 23 24 25 1 2 1 1 1 1 2 1 2 1 1 1 2 2 1 1 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 2 2.866 5.4641 6.3301 4.5981 2.866 5.4641 4.5981 3.732 5.4641 3.732 6.3301 4.5981 5.4641 6.3301 6.001 3.1951 6.6401 6.8671 6.0201 4.5981 6.001 6.8671 6.1181 5.7196 -1.655 -0.155 1.345 1.845 -0.155 -1.155 -1.655 -1.155 -1.655 -2.655 -2.655 -1.155 -3.155 0.345 2.845 -2.965 -2.965 -1.6919 -0.845 -0.6181 -3.775 0.035 3.155 3.4276 2.7373 8 8 8 8 8 8 7 7 8 9 10 11 8 10 9 11 13 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 239 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00040400000C0881180632C082104000A1022443470082000020020028880000748A08602280919180200060808008C8071080000E00000040000200200000008000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tritiomethoxy N-(2-methyl-6-nitro-phenyl)methanimidate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methyl-6-nitrophenyl)methanimidic acid tritiomethoxy ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 tritiomethoxy <I>N</I>-(2-methyl-6-nitrophenyl)methanimidate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tritiomethoxy N-(2-methyl-6-nitrophenyl)methanimidate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tritiomethoxy N-(2-methyl-6-nitro-phenyl)methanimidate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methyl-6-nitro-phenyl)formimidic acid tritiomethoxy ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H10N2O4/c1-7-4-3-5-8(11(12)13)9(7)10-6-15-14-2/h3-6H,1-2H3/i2T InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WJUJJWHYYMBXCV-FUPOQFPWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.07228105 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H10N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=CC=C1)[N+](=O)[O-])N=COOC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [3H]COOC=NC1=C(C=CC=C1[N+](=O)[O-])C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.07228105 15 0 0 0 0 0 0 1 1 -1