221202 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 7 7 7 6 6 6 6 6 6 6 6 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 9 9 9 10 10 11 11 11 12 13 14 14 15 16 17 17 17 12 24 6 6 7 7 13 15 18 25 26 18 27 28 18 29 12 14 17 13 16 15 19 16 20 21 22 23 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 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 0.5369 3.135 1.403 4.001 4.8671 2.269 4.001 3.2996 1.5675 2.4335 1.403 1.403 2.269 2.269 3.135 3.135 0.5369 2.4335 2.269 3.672 0.2269 0 0.8469 0 3.8365 3.2996 1.0306 1.5675 1.8966 3 4.5 4.5 0 1.5 4 1 8.31 8.31 6.81 1.5 2.5 3 1 1.5 2.5 1 7.81 0.38 2.81 1.5369 0.69 0.4631 2.69 8 8.93 8 8.93 6.5 8 8 8 8 8 8 11 11 12 13 14 15 12 14 13 16 15 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 272 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B800000000000000000000000000000000000000300000000000000000010000001E00140800000C0C81980033C680504200A10224426300820000A02200208800056C8A0A262292D1D380700064C05108D807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 guanidine;2-methyl-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 guanidine;2-methyl-4,6-dinitrophenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 guanidine;2-methyl-4,6-dinitrophenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 guanidine;2-methyl-4,6-dinitrophenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 guanidine;2-methyl-4,6-dinitro-phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 guanidine;2-methyl-4,6-dinitro-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H6N2O5.CH5N3/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;2-1(3)4/h2-3,10H,1H3;(H5,2,3,4) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SJUVDVQHYMIEOT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.07601847 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H11N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-].C(=N)(N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-].C(=N)(N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 188 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.07601847 18 0 0 0 0 0 0 0 2 -1