10955815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 8 7 6 6 6 6 6 6 6 1 1 1 1 1 2 2 3 4 4 5 5 5 6 7 8 8 9 6 4 14 10 6 8 7 9 10 7 11 9 12 13 1 1 1 3 2 1 2 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2 3.732 3.732 3.732 3.732 2.866 2.866 4.5981 4.5981 3.732 2.3291 5.135 5.135 4.269 1.345 2.345 -2.655 1.345 -0.655 0.845 -0.155 0.845 -0.155 -1.655 -0.465 1.155 -0.465 2.655 8 8 8 8 8 8 4 4 5 5 6 8 6 8 7 9 7 9 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 162 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 0000037180622000000200000000000000000000000000000000300000000000000000010000001E00200800000C0483980030068000020090062042000022000020200008880006088808A62282111280700024C01108980F80C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-iodo-benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-iodobenzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-iodobenzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-iodobenzonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-iodanyl-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-iodo-benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H4INO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XAONDNGLTPLRKO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.93376 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H4INO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.02 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C#N)I)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C#N)I)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.93376 10 0 0 0 0 0 0 0 1 -1