517022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 11 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 -1 3 -1 5 -1 7 1 8 1 1 2 3 4 5 6 7 8 9 9 9 10 11 12 12 13 14 15 15 15 2 10 7 7 8 8 11 13 10 12 15 11 14 13 16 14 17 18 19 20 7 1 1 2 1 2 1 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 2 2.866 5.4641 3.732 6.3301 7.1962 4.5981 6.3301 3.732 3.732 4.5981 4.5981 5.4641 5.4641 2.866 4.5981 6.001 2.556 2.3291 3.176 0.25 0.75 2.25 2.25 -2.25 -0.75 1.75 -1.25 -0.75 0.25 0.75 -1.25 -0.75 0.25 -1.25 -1.87 0.56 -0.7131 -1.56 -1.7869 8 8 8 8 8 8 9 9 10 11 12 13 10 12 11 14 13 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 251 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180633820000000000000000000000000000000000000300000000000000000010000001E00040000000C0C81980032C680104000810224424300820000202200208800056C8A0A262280D1D380300064C05108C807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methyl-4,6-dinitro-phenolate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methyl-4,6-dinitrophenolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methyl-4,6-dinitrophenolate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methyl-4,6-dinitrophenolate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methyl-4,6-dinitro-phenolate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methyl-4,6-dinitro-phenolate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H6N2O5.Na/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;/h2-3,10H,1H3;/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JQYJSVBNPUHHKB-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.00961555 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H5N2NaO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.00961555 15 0 0 0 0 0 0 0 2 -1