4362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 5 6 4 5 6 7 10 11 8 9 12 13 14 9 15 16 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5.5202 2 3.7601 3.7601 4.5691 2.9511 2.894 4.2601 3.2601 3.9721 4.3707 2.584 2.3571 3.204 4.6245 2.8956 0.2593 0.2593 -0.0194 -1.0194 0.5684 0.5684 -1.5194 1.5194 1.5194 -1.602 -0.9118 -0.9825 -1.8294 -2.0564 2.021 2.021 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 166 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 0000037180623000000000000000000000000000000100000000000000000000000000000000001E00000000000800C180040200030000008800215210008000000000000808000800400000000000000000000006208001800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethylpyrrole-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethylpyrrole-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethylpyrrole-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethylpyrrole-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethylpyrrole-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-3-pyrroline-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HDFGOPSGAURCEO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 125.047678466 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H7NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 125.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=O)C=CC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=O)C=CC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 125.047678466 9 0 0 0 0 0 0 0 1 1