53426736 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 28 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 4 -1 1 2 3 3 4 5 6 7 7 8 8 8 9 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 9 10 7 28 19 19 20 9 10 11 12 20 11 12 21 22 14 15 19 16 23 17 24 18 25 18 26 27 1 1 1 1 1 2 3 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 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 28 4.8059 8.27 6.538 2.269 0.5369 6.538 6.538 6.538 5.672 7.404 5.672 7.404 1.403 0.5369 2.269 0.5369 2.269 1.403 1.403 6.538 5.135 7.9409 0 2.8059 0 2.8059 1.403 7.0749 4 4 5 4.715 4.715 0 4 2 3.5 3.5 2.5 2.5 3.215 2.715 2.715 1.715 1.715 1.215 4.215 1 2.19 2.19 3.025 3.025 1.405 1.405 0.595 5.31 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 13 13 14 15 16 17 9 10 11 12 11 12 14 15 16 17 18 18 -1 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 274 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000000300000000000000000000000000000000306000000000000000014000001E00200800000C04839800300E80000200980620D208002200002420000888010408C808A63282151280710024C01108998F88C8208E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3,5-diiodo-benzonitrile;benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3,5-diiodobenzonitrile;benzoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3,5-diiodobenzonitrile;benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3,5-diiodobenzonitrile;benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3,5-diiodo-benzonitrile;benzoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H3I2NO.C7H6O2/c8-5-1-4(3-10)2-6(9)7(5)11;8-7(9)6-4-2-1-3-5-6/h1-2,11H;1-5H,(H,8,9)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PMXCTNOPYCQKMY-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.85936 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H8I2NO3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.03 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(=O)[O-].C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(=O)[O-].C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 84.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.85936 20 0 0 0 0 0 0 0 2 -1