65955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 5 8 9 5 10 18 6 11 7 12 13 9 14 15 10 16 17 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 4 6 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.2729 6.0687 3.5298 4.4809 3.5298 2.5836 2 4.4809 2.5836 5.0687 3.529 2.0462 2.8346 1.5391 1.5391 5.0178 4.2287 4.6725 1.577 -0.1783 0.3217 -0.9873 -0.6783 -0.983 -0.1783 0.6307 0.6264 -0.1783 -1.2983 -1.2922 -1.5499 0.2364 -0.593 0.9407 1.1971 -1.577 3 5 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 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 1 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 00000371C0633000000000000000000000000000000162C00000000000000000160000000000001E00100000000800C18004010003C000000800011010000000000000000000818800008040100080201400000817028000000400000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6,7,7<I>a</I>-tetrahydro-1<I>H</I>-pyrrolo[1,2-a]imidazole-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6,7,7a-tetrahydro-1H-pyrrol[1,2-a]imidazole-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XTXXOHPHLNROBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 140.058577502 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H8N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 140.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=O)N2C1NC(=O)C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=O)N2C1NC(=O)C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 140.058577502 10 1 0 1 0 0 0 0 1 -1