69285043 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 7 7 8 8 9 6 4 14 10 6 7 6 8 10 9 11 9 12 13 1 1 1 3 1 2 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 4.269 2.5369 6.8671 3.403 5.135 4.269 3.403 5.135 4.269 6.001 2.866 5.672 4.269 2 1.5 0.5 1 0 -0 0.5 -1 -1 -1.5 0.5 -1.31 -1.31 -2.12 0.19 8 8 8 8 8 8 4 4 5 5 7 8 6 7 6 8 9 9 0 Compound Canonicalized 5 2019.01.04 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 0000037180622000000200000000000000000000000000000000300000000000000000010000001E00200800000C0483980030068000020090062042000022000020200008880006088808A62282111280700024C01108980F80C0100E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2-iodo-benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2-iodobenzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2-iodobenzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2-iodobenzonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-iodanyl-3-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2-iodo-benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H4INO/c8-7-5(4-9)2-1-3-6(7)10/h1-3,10H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WPAHYBQHHWCVQN-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(=C1)O)I)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C(=C1)O)I)C#N 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