23666695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 53 11 8 7 6 6 6 6 6 6 6 1 1 3 1 4 -1 1 2 3 4 5 6 6 7 8 9 9 9 10 11 7 8 4 6 12 7 8 10 11 10 11 12 13 14 1 1 7 1 3 2 1 1 2 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 5.4641 2 4.5981 3.732 3.732 3.732 4.5981 2.866 3.732 4.5981 2.866 3.732 5.135 2.3291 1.25 1.25 2.75 2.25 -2.75 1.25 0.75 0.75 -0.75 -0.25 -0.25 -1.75 -0.56 -0.56 8 8 8 8 8 8 6 6 7 8 9 9 7 8 10 11 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 181 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100622020000300000000000000000000000000000000300000000000000000010000001E00200000000C0483980030068000000090062042000022000020200000880004088808A62280111280300024C01108880F80C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-cyano-2,6-diiodo-phenolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-cyano-2,6-diiodophenolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-cyano-2,6-diiodophenolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-cyano-2,6-diiodophenolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-cyano-2,6-bis(iodanyl)phenolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-cyano-2,6-diiodo-phenolate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H3I2NO.Na/c8-5-1-4(3-10)2-6(9)7(5)11;/h1-2,11H;/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QGKPUZOFTJQTHL-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.81235 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H2I2NNaO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.90 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1I)[O-])I)C#N.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1I)[O-])I)C#N.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.81235 12 0 0 0 0 0 0 0 2 -1