15530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 53 8 7 6 6 6 6 6 6 6 1 1 1 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 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 2 5.4641 3.732 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2.3291 5.135 4.269 1.345 1.345 2.345 -2.655 1.345 -0.655 0.845 0.845 -0.155 -0.155 -1.655 -0.465 -0.465 2.655 8 8 8 8 8 8 5 5 6 6 7 8 7 8 9 10 9 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 176 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037100622000000300000000000000000000000000000000300000000000000000010000001E00200800000C0483980030068000020090062042000022000020200000880004088808A62282111280700024C01108980F80C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 NRXQIUSYPAHGNM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 370.83041 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C7H3I2NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 370.91376 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 44 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 370.83041 11 0 0 0 0 0 0 0 1 2