72201032 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 8 8 8 8 7 7 7 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 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 15 15 16 16 17 17 18 19 19 19 20 20 21 21 21 22 23 23 23 23 2 21 3 4 47 8 9 12 14 19 35 14 20 10 13 25 11 26 27 11 15 16 14 28 29 30 31 32 17 33 18 34 18 36 37 20 38 39 40 41 22 42 43 24 24 44 45 46 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 8 5 10 13 25 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 3.135 2.269 1.403 0.5369 3.8214 6.3159 4.9146 3.2378 3.2378 2.2916 2.2916 4.8214 3.5484 5.3214 1.4255 1.4255 0.5595 0.5595 6.5238 5.6578 4.001 4.8671 6.5991 5.7331 3.8503 2.9867 3.7752 5.404 4.7137 4.1378 3.741 2.9591 1.4255 1.4255 6.7308 0.0226 0.0226 6.776 7.1135 5.197 6.0222 4.3996 3.6025 6.2891 7.136 6.9091 0 1.5369 2.0369 1.5369 2.0369 7.4603 6.4897 5.6807 8.265 6.6556 7.9603 6.9603 7.4603 9.2155 6.5943 8.4603 6.4603 7.9603 6.9603 5.5116 5.0116 2.0369 1.5369 0.5369 1.0369 8.3612 6.0886 6.3463 7.6723 8.0709 9.0229 9.8049 9.4081 9.0803 5.8403 6.9505 8.2703 6.6503 4.9452 5.7032 4.5967 4.51 2.5119 2.5119 0 0.2269 1.0739 1.7269 3 8 8 8 8 8 8 8 10 10 11 15 16 17 13 11 15 16 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000162000000300000000000000058010000001E00100C00000C28E19806330083C00000E012226224008200012000000988801804880860228099119420086090008888071080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-isoindoline;1-hydroperoxyperoxybut-2-yne IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole;1-hydroperoxydioxy-2-butyne IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,5-dihydro-1<I>H</I>-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole;1-hydroperoxyperoxybut-2-yne IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole;1-hydroperoxyperoxybut-2-yne IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole;1-(dioxidanylperoxy)but-2-yne IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hydroperoxyperoxybut-2-yne;2-(2-imidazolin-2-ylmethyl)-1-methyl-isoindoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17N3.C4H6O4/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13;1-2-3-4-6-8-7-5/h2-5,10H,6-9H2,1H3,(H,14,15);5H,4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VLGQYXJKDWPZGL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.16885622 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H23N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC#CCOOOO.CC1C2=CC=CC=C2CN1CC3=NCCN3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC#CCOOOO.CC1C2=CC=CC=C2CN1CC3=NCCN3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.16885622 24 1 0 1 0 0 0 0 2 -1