70630920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 22 22 23 23 23 24 24 24 27 27 28 28 29 29 30 30 21 22 17 23 18 24 17 18 25 45 26 46 25 26 12 13 17 14 18 15 31 16 32 16 33 34 20 21 25 22 26 35 36 37 38 27 39 40 28 41 42 29 43 30 44 47 48 49 50 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 19 21 25 20 22 26 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 2.702 5.3001 6.5991 3.135 4.8671 4.001 1.836 6.1661 2.702 5.3001 5.7331 4.8671 6.5991 4.8671 6.5991 5.7331 5.7331 4.001 3.568 4.434 3.568 4.434 6.5991 2.269 2.702 5.3001 7.4651 1.403 7.4651 0.5369 7.136 4.3301 7.136 5.7331 3.7801 4.1786 4.222 3.8235 6.3871 5.9885 2.6675 1.8705 8.0021 1.403 1.299 6.703 8.0021 6.9282 0.5369 0 0.0826 3.5826 9.7852 7.7852 9.7852 9.2852 1.5826 2.0826 3.0826 0.5826 8.2852 7.7852 7.7852 6.7852 6.7852 6.2852 9.2852 8.2852 1.5826 2.0826 0.5826 3.0826 10.7852 8.2852 2.0826 1.5826 11.2852 7.7852 12.2852 8.2852 8.0952 6.4752 6.4752 5.6652 0 0.6903 3.6652 2.975 11.3678 10.6776 8.7602 8.7602 10.9752 7.1652 1.8926 1.7726 12.5952 12.5952 8.9052 7.9752 8 8 8 8 8 8 1 11 11 12 13 14 15 19 12 13 14 15 16 16 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00001800000000000000000000000000000000300000000000000000010000001A00400800014C00A09802300880000600880220D208000200002400000888010008E808263280351882710024C00108B987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(bromomethyl)but-2-enedioic acid;diallyl benzene-1,2-dicarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 benzene-1,2-dicarboxylic acid bis(prop-2-enyl) ester;2,3-bis(bromomethyl)-2-butenedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(bromomethyl)but-2-enedioic acid;bis(prop-2-enyl) benzene-1,2-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(bromomethyl)but-2-enedioic acid;bis(prop-2-enyl) benzene-1,2-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(bromomethyl)but-2-enedioic acid;bis(prop-2-enyl) benzene-1,2-dicarboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 benzene-1,2-dicarboxylic acid diallyl ester;2,3-bis(bromomethyl)but-2-enedioic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H14O4.C6H6Br2O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2;7-1-3(5(9)10)4(2-8)6(11)12/h3-8H,1-2,9-10H2;1-2H2,(H,9,10)(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NCLMBJDGAXYGNI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.95044 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H20Br2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C.C(C(=C(CBr)C(=O)O)C(=O)O)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C.C(C(=C(CBr)C(=O)O)C(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.95249 30 0 0 0 1 0 1 0 2 -1