22159986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 53 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 13 10 11 8 18 15 14 15 19 20 15 21 22 10 11 12 13 14 12 13 16 17 1 1 1 1 2 3 1 1 1 1 1 1 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 16 17 18 19 20 21 22 7.7331 4.269 6.001 2.269 6.001 0.5369 1.403 6.001 6.001 6.8671 5.135 6.8671 5.135 6.001 1.403 7.404 4.5981 6.538 0 0.5369 1.9399 0.866 4 4 5 3.25 0 3.25 1.75 4 2 3.5 3.5 2.5 2.5 1 2.75 2.19 2.19 5.31 2.94 3.87 1.44 1.44 8 8 8 8 8 8 8 8 9 9 10 11 10 11 12 13 12 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 205 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 0000037180733000000300000000000000000000000000000000300000000000000000010000001E00300800000C0483980031068040020098062042100022000020200000880004088808A62282111280700024C01108980F80C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-diiodo-benzonitrile;urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-diiodobenzonitrile;urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-diiodobenzonitrile;urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-diiodobenzonitrile;urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-diiodo-benzonitrile;urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H3I2NO.CH4N2O/c8-5-1-4(3-10)2-6(9)7(5)11;2-1(3)4/h1-2,11H;(H4,2,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UFCHAMFUIVQBGT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.86277 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H7I2N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.97 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=C(C(=C1I)O)I)C#N.C(=O)(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=C(C(=C1I)O)I)C#N.C(=O)(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.86277 15 0 0 0 0 0 0 0 2 -1