19705715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 9 10 10 11 11 8 7 18 12 5 6 10 8 13 9 14 8 9 15 11 12 16 17 1 1 1 3 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2 3.732 5.4641 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 2.3291 5.135 5.135 2.866 2.3291 4.269 -1.345 -2.345 2.655 0.655 0.155 0.155 -1.345 -0.845 -0.845 1.655 2.155 2.155 0.465 0.465 -1.155 2.775 1.845 -2.655 8 8 8 8 8 8 4 4 5 6 7 7 5 6 8 9 8 9 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 230 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180722000000200000000000000000000000000000000300000000000000000010000001E00200800000C0483980030068000020090062042000022000020200008880006088808A62282111280700024C01108980F80C0800E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-hydroxy-3-iodo-phenyl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-hydroxy-3-iodophenyl)-2-propenenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-hydroxy-3-iodophenyl)prop-2-enenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-hydroxy-3-iodophenyl)prop-2-enenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-iodanyl-4-oxidanyl-phenyl)prop-2-enenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-hydroxy-3-iodo-phenyl)acrylonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H6INO/c1-6(5-11)7-2-3-9(12)8(10)4-7/h2-4,12H,1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PIMHOLMWANJVMN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.94941 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H6INO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.05 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=C(C#N)C1=CC(=C(C=C1)O)I SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=C(C#N)C1=CC(=C(C=C1)O)I 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 2021.05.07 270.94941 12 0 0 0 0 0 0 0 1 -1