70129189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 53 53 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 6 7 8 8 9 9 9 10 11 12 13 14 14 14 15 16 17 17 18 18 19 10 11 15 16 8 27 20 21 10 11 12 13 20 12 13 22 23 15 16 21 17 18 19 24 19 25 26 1 1 1 1 1 1 3 3 2 1 2 1 1 1 2 1 1 2 1 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 15 16 17 18 19 20 21 22 23 24 25 26 27 5.4641 8.9282 3.4641 0 7.1962 7.1962 1.732 7.1962 7.1962 6.3301 8.0622 6.3301 8.0622 1.732 2.5981 0.866 2.5981 0.866 1.732 7.1962 1.732 5.7932 8.5991 3.135 0.3291 1.732 7.7331 4 4 2.965 2.965 5 0 4.965 4 2 3.5 3.5 2.5 2.5 2.965 2.465 2.465 1.465 1.465 0.965 1 3.965 2.19 2.19 1.155 1.155 0.345 5.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 14 14 15 16 17 18 10 11 12 13 12 13 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 326 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0000037180732000060300000000000000000000000000000000306000000000000000014000001E02200800000C06839820300680000200900620420000220000202500088800040A8808A62283131280700024C01108980F80C0000E20000000008100004000000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dichlorobenzonitrile;4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dichlorobenzonitrile;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dichlorobenzonitrile;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dichlorobenzonitrile;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-bis(chloranyl)benzenecarbonitrile;3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dichlorobenzonitrile;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H3Cl2N.C7H3I2NO/c8-6-2-1-3-7(9)5(6)4-10;8-5-1-4(3-10)2-6(9)7(5)11/h1-3H;1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ROEZTJBODRFLLY-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 541.79466 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H6Cl2I2N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 542.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C(=C1)Cl)C#N)Cl.C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C(=C1)Cl)C#N)Cl.C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 541.79466 21 0 0 0 0 0 0 0 2 -1