20221357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 53 11 8 7 6 6 6 6 6 6 6 1 1 1 3 1 1 2 4 4 5 6 6 7 7 7 8 9 10 11 8 9 6 15 12 8 9 10 11 12 10 11 13 14 1 1 1 1 3 2 1 2 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 5.9641 2.5 0 4.232 4.232 4.232 4.232 5.0981 3.366 5.0981 3.366 4.232 5.635 2.8291 4.769 4 4 2.405 5 0 4 2 3.5 3.5 2.5 2.5 1 2.19 2.19 5.31 8 8 8 8 8 8 6 6 7 7 8 9 8 9 10 11 10 11 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 176 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0000037100622020000300000000000000000000000000000000300000000000000000010000001E00200800000C0483980030068000020090062042000022000020200000880004088808A62282111280700024C01108980F80C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H3I2NO.Na/c8-5-1-4(3-10)2-6(9)7(5)11;/h1-2,11H;/q;+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QGKPUZOFTJQTHL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.82018 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C7H3I2NNaO+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.90 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=C(C(=C1I)O)I)C#N.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 2021.05.07 44 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.82018 12 0 0 0 0 0 0 0 2 -1