70261 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 6 6 1 1 1 1 1 1 2 3 3 3 4 5 6 6 6 7 7 8 4 5 4 5 6 7 8 9 10 11 8 12 13 2 2 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 2 5.5202 3.7601 2.9511 4.5691 3.7601 3.2601 4.2601 3.1401 3.7601 4.3801 2.8956 4.6245 0.0093 0.0093 -0.2694 0.3184 0.3184 -1.2694 1.2694 1.2694 -1.2694 -1.8894 -1.2694 1.771 1.771 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 153 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180623000000000000000000000000000000100000000000000000000000000000000001E000000000008008180040200030000008800215210008000000000000808000800400000000000000000000006208001800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methylpyrrole-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methylpyrrole-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methylpyrrole-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methylpyrrole-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methylpyrrole-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-3-pyrroline-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H5NO2/c1-6-4(7)2-3-5(6)8/h2-3H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SEEYREPSKCQBBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 111.032028402 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H5NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 111.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C=CC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=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 2021.10.14 111.032028402 8 0 0 0 0 0 0 0 1 -1