10342160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 53 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 12 12 13 13 10 11 9 19 14 15 7 8 12 11 16 10 17 10 11 13 18 14 15 1 1 1 1 3 3 2 1 1 1 1 2 1 1 2 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 19 2.866 6.3301 4.5981 3.732 2 4.5981 5.4641 3.732 4.5981 3.732 5.4641 4.5981 3.732 3.732 2.866 6.001 3.1951 5.135 5.135 2.095 2.095 3.095 -3.405 -0.405 0.095 0.595 0.595 2.095 1.595 1.595 -0.905 -1.405 -2.405 -0.905 0.285 0.285 -1.215 3.405 8 8 8 8 8 8 6 6 7 8 9 9 7 8 11 10 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 332 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180732000000300000000000000000000000000000000300000000000000000010000001E00200800000C0483980030068000020090062042000022000020200000880004088808A62282111280700024C01108980780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-hydroxy-3,5-diiodo-phenyl)methylene]propanedinitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-hydroxy-3,5-diiodophenyl)methylidene]propanedinitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-hydroxy-3,5-diiodophenyl)methylidene]propanedinitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-hydroxy-3,5-diiodophenyl)methylidene]propanedinitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methylidene]propanedinitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxy-3,5-diiodo-benzylidene)malononitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H4I2N2O/c11-8-2-6(1-7(4-13)5-14)3-9(12)10(8)15/h1-3,15H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WMNIZCHSJBXSCA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.84131 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H4I2N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.96 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1I)O)I)C=C(C#N)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1I)O)I)C=C(C#N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.84131 15 0 0 0 0 0 0 0 1 -1