24836938 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 8 8 8 8 8 7 7 7 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 -1 2 -1 4 -1 7 1 8 1 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 12 7 7 8 8 10 11 25 14 15 12 13 17 18 20 21 19 22 23 14 15 24 16 16 26 27 28 29 30 31 32 33 34 35 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 26 27 28 29 30 31 32 33 34 35 0.5369 3.135 1.403 4.001 4.8671 2.4335 2.269 4.001 1.403 3.2996 1.5675 1.403 2.269 2.269 3.135 3.135 0.5369 4.1656 0.7015 3.6981 2.901 1.966 1.169 2.269 2.4335 3.672 0.2269 0 0.8469 3.8556 4.7025 4.4756 0.3915 0.1645 1.0115 3 4.5 4.5 0 1.5 7.12 4 1 1.5 7.62 7.62 2.5 1 3 1.5 2.5 1 7.12 7.12 8.095 8.095 8.095 8.095 0.38 6.5 2.81 1.5369 0.69 0.4631 6.5831 6.81 7.6569 7.6569 6.81 6.5831 8 8 8 8 8 8 9 9 12 13 14 15 12 13 14 15 16 16 -1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 257 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800000000000000000000000000000000000000300000000000000000010000001E00140000000C0CC1980432C682D040008102244243008200002022002088800D6C8A0A262280D1D380300064D05188C807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethylethanamine;2-methyl-4,6-dinitro-phenolate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethylethanamine;2-methyl-4,6-dinitrophenolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-ethylethanamine;2-methyl-4,6-dinitrophenolate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethylethanamine;2-methyl-4,6-dinitrophenolate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethylethanamine;2-methyl-4,6-dinitro-phenolate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 diethylamine;2-methyl-4,6-dinitro-phenolate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H6N2O5.C4H11N/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;1-3-5-4-2/h2-3,10H,1H3;5H,3-4H2,1-2H3/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UNYMIPLMXMOJHH-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.10899562 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H16N3O5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNCC.CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNCC.CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.10899562 19 0 0 0 0 0 0 0 2 -1