11639302 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 7 8 8 9 9 7 10 5 14 11 6 7 8 11 9 10 12 10 13 1 1 1 1 3 2 1 1 1 2 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6.3301 4.5981 4.5981 2 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2.866 3.1951 6.001 5.135 0.845 -2.155 1.845 1.345 0.845 0.345 0.345 -0.655 -0.655 -1.155 0.845 -0.965 -0.965 2.155 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 9 10 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 188 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 0000037100622000000300000000000000000000000000000000300000000000000000010000001E00200800000C0483980030068000020090062042000022000020200000880004088808A62282111280700024C01108980F80C0200E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5-bis(iodanyl)-2-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H3I2NO/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2,11H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FNNNLVLLTDINFG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.83041 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H3I2NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.91 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(C=C(C(=C1C#N)O)I)I SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(C=C(C(=C1C#N)O)I)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 2021.05.07 370.83041 11 0 0 0 0 0 0 0 1 -1