410087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 53 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 10 10 2 8 6 8 9 6 7 11 12 13 14 8 15 16 10 17 18 19 1 2 1 1 1 1 1 1 1 1 1 1 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 19 5.163 6.163 3.163 1.403 0.903 0.5939 1.903 2.212 1.403 0.5369 0.9678 0.2965 0.0275 0.2839 2.5094 1.8382 1.9399 0 0.5369 1.8877 1.8877 2.3988 2.12 3.6588 2.7078 3.6588 2.7078 1.12 0.62 4.2754 3.7878 2.96 2.1708 3.7878 4.2754 0.81 0.93 0 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C0622000000300000000000000000000000160000000000000000000000000000000001E00000000000800C180040000030000008800011650000000000002000800010800000000100080000400000006008000000400000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 molecular iodine;1-vinylpyrrolidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethenyl-2-pyrrolidinone;molecular iodine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethenylpyrrolidin-2-one;molecular iodine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethenylpyrrolidin-2-one;molecular iodine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethenylpyrrolidin-2-one;molecular iodine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 molecular iodine;1-vinyl-2-pyrrolidone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H9NO.I2/c1-2-7-5-3-4-6(7)8;1-2/h2H,1,3-5H2; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CPKVUHPKYQGHMW-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.87736 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H9I2NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.95 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CN1CCCC1=O.II SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CN1CCCC1=O.II Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.87736 10 0 0 0 0 0 0 0 2 -1