64159676 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 6 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 14 14 15 15 16 16 17 17 11 13 6 6 11 13 26 18 8 9 11 19 10 20 21 12 22 23 13 24 25 14 15 16 27 17 28 18 29 18 30 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 8 9 11 19 3 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 2.866 6.3301 2 3.732 4.5981 2.866 3.732 4.5981 2.866 5.4641 3.732 2.866 5.4641 3.732 2 3.732 2 2.866 3.1951 4.9966 4.1996 2.2554 2.654 6.0747 5.6762 4.5981 4.269 1.4631 4.269 1.4631 -2.94 -2.94 3.56 3.56 -2.94 3.06 -1.44 -0.94 -0.94 -1.44 -2.44 0.06 -2.44 0.56 0.56 1.56 1.56 2.06 -1.75 -0.4651 -0.4651 -0.8323 -1.5226 -1.5477 -0.8574 -3.56 0.25 0.25 1.87 1.87 3 8 8 8 8 8 8 7 12 12 14 15 16 17 9 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 356 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000D0881980030C082D0400089022552530082000020020028880100648A08203280919184200060942088C807188BC08E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-nitrophenyl)methyl]piperidine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-nitrophenyl)methyl]piperidine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-nitrophenyl)methyl]piperidine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-nitrophenyl)methyl]piperidine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-nitrophenyl)methyl]piperidine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-nitrobenzyl)piperidine-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12N2O4/c15-11-6-3-9(12(16)13-11)7-8-1-4-10(5-2-8)14(17)18/h1-2,4-5,9H,3,6-7H2,(H,13,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ACFOZSWEUQXESW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.07970687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(=O)NC(=O)C1CC2=CC=C(C=C2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(=O)NC(=O)C1CC2=CC=C(C=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.07970687 18 1 0 1 0 0 0 0 1 -1