5463880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 -1 2 -1 4 -1 6 1 7 1 8 1 1 2 3 4 5 6 7 8 8 10 10 11 11 12 13 14 14 13 6 6 7 7 10 11 9 15 12 13 12 14 16 15 15 17 1 1 2 1 2 1 1 3 1 2 1 1 2 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.866 5.4641 3.732 6.3301 7.1962 4.5981 6.3301 2.866 2 4.5981 5.4641 5.4641 3.732 4.5981 3.732 6.001 4.5981 0.75 2.25 2.25 -2.25 -0.75 1.75 -1.25 -1.25 -1.75 0.75 -0.75 0.25 0.25 -1.25 -0.75 0.56 -1.87 8 8 8 8 8 8 10 10 11 11 13 14 12 13 12 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 325 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 000003710063B800000000000000000000000000000000000000300000000000000000010000001E000C000000080C81900030C680104000810024424300820000202200208800056C8A0A262280D1D380300064C05108C807B040000000400000040010000080000008002000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-diazonio-4,6-dinitro-phenolate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-diazonio-4,6-dinitrophenolate IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-diazonio-4,6-dinitrophenolate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-diazonio-4,6-dinitro-phenolate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-diazonio-4,6-dinitro-phenolate InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H2N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IUKSYUOJRHDWRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 210.002519 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H2N4O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 210.10388 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+]#N)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+]#N)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 143 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 210.002519 15 0 0 0 0 0 0 0 1 1