522834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 7 8 8 8 7 5 6 4 5 9 10 6 11 12 13 14 7 8 15 16 17 2 1 2 1 1 1 1 1 1 1 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 5.3122 2.809 2.309 3.309 2 3.618 4.5691 4.777 2.3738 1.7026 3.9155 3.2442 1.4336 1.69 4.1706 4.9059 5.3834 0.5282 -0.4197 1.1191 1.1191 0.1681 0.1681 -0.141 -1.1191 1.7357 1.248 1.248 1.7357 0.4202 -0.3689 -1.248 -1.7256 -0.9902 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 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 00000371C0622000000000000000000000000000000100000000000000000000000000000000001E0000000000080CC180040200020000002801803004000000000000000000013000000000120080000000000000000000011801000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dihydro-2<I>H</I>-pyrrol-5-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-pyrrolin-2-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DQBQWWSFRPLIAX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 111.068413911 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H9NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 111.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=NCCC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=NCCC1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 111.068413911 8 0 0 0 0 0 0 0 1 -1