53657983 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 8 8 8 8 8 7 7 7 7 7 6 6 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 8 1 9 1 1 1 2 3 4 5 6 6 7 8 9 11 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 19 20 15 31 7 7 8 8 9 14 18 19 10 12 13 14 21 15 16 17 22 23 24 25 18 19 26 27 28 29 20 20 30 1 1 1 2 1 2 1 1 1 1 3 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 11 12 13 14 21 3 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 2.866 2.866 2 6.3301 7.1962 5.4641 2.866 6.3301 6.3301 7.1962 4.5981 4.5981 3.732 5.4641 3.732 5.4641 3.732 3.732 5.4641 4.5981 4.5981 3.1215 3.52 5.6762 6.0747 6.001 4.352 3.732 3.112 4.5981 2.3291 -0.25 -3.25 -1.75 -3.25 -1.75 2.25 -2.25 -2.25 2.75 3.25 0.75 -0.25 1.25 1.25 -0.75 -0.75 2.25 -1.75 -1.75 -2.25 1.37 1.3577 0.6674 0.6674 1.3577 -0.44 2.25 2.87 2.25 -2.87 -0.56 3 8 8 8 8 8 8 11 12 12 15 16 18 19 13 15 16 18 19 20 20 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B800000000000000000000000000000000000000300000000000000000010000001E000C0800000D0CC1980432C680104200810224424300820000202200308800056C8A0A262292D1D380700064C05108D807B0C0E00E80400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 diazonio-[2-(2-hydroxy-3,5-dinitro-phenyl)butyl]azanide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 diazonio-[2-(2-hydroxy-3,5-dinitrophenyl)butyl]azanide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 diazonio-[2-(2-hydroxy-3,5-dinitrophenyl)butyl]azanide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 diazonio-[2-(2-hydroxy-3,5-dinitrophenyl)butyl]azanide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 diazonio-[2-(3,5-dinitro-2-oxidanyl-phenyl)butyl]azanide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 diazonio-[2-(2-hydroxy-3,5-dinitro-phenyl)butyl]azanide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H11N5O5/c1-2-6(5-12-13-11)8-3-7(14(17)18)4-9(10(8)16)15(19)20/h3-4,6,16H,2,5H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AREYQZXSDFTTMJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.07601847 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H11N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C[N-][N+]#N)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C[N-][N+]#N)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.07601847 20 1 0 1 0 0 0 0 1 -1