4354817 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 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 3 -1 7 1 1 1 2 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 24 24 24 16 18 14 7 7 8 9 12 20 22 20 10 13 11 15 11 14 25 17 26 27 28 29 30 16 31 32 33 34 35 19 36 20 21 37 38 23 39 23 24 40 41 42 43 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 4.6261 2.894 4.6261 3.7601 3.2601 6.3582 4.6261 2.9511 4.2601 3.7601 4.5691 2.6723 2 3.7601 4.8479 4.6261 3.079 5.4921 2.4912 5.4921 6.3582 7.2242 7.2242 8.0902 5.1588 2.1583 2.2416 1.8084 1.4103 2.1916 5.3494 5.2123 4.3463 5.2367 4.8382 3.6956 2.7434 1.8746 6.3582 7.7611 7.7802 8.6271 8.4002 -1.7852 -0.7852 -4.7852 -3.2852 2.2536 -3.7852 -3.7852 1.3026 2.2536 0.7148 1.3026 3.0626 0.9936 -0.2852 3.0626 -0.7852 3.9762 -2.2852 4.7852 -3.2852 -1.7852 -3.2852 -2.2852 -3.7852 1.111 3.4094 2.6167 1.5832 0.802 0.4039 2.6982 3.5642 3.4271 -0.8929 -0.2026 4.041 5.3516 4.7204 -1.1652 -1.9752 -4.3222 -4.0952 -3.2483 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 9 10 18 18 21 22 8 9 20 22 10 11 11 20 21 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 479 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000002C000000000000000001E000001E00040000000C0CE19E0633B6931C5400A903A672670682882925622028D8217F6CDA8E26FAC4B59F8739A8E4C053D8E9E7BC50030E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridyl)oxy]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(6-methyl-2-nitropyridin-3-yl)oxyethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(6-methyl-2-nitropyridin-3-yl)oxyethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-(6-methyl-2-nitro-pyridin-3-yl)oxy-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridyl)oxy]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19N3O4/c1-5-8-19-12(3)9-14(13(19)4)15(21)10-24-16-7-6-11(2)18-17(16)20(22)23/h5-7,9H,1,8,10H2,2-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UIQMPVFCYITWMX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.13755610 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=C(C=C1)OCC(=O)C2=C(N(C(=C2)C)CC=C)C)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=C(C=C1)OCC(=O)C2=C(N(C(=C2)C)CC=C)C)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.13755610 24 0 0 0 0 0 0 0 1 -1