64159898 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 31 32 33 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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 11 11 11 14 14 15 15 16 16 17 17 18 18 12 13 6 6 12 13 29 19 8 9 12 20 10 21 22 11 23 24 13 25 26 14 27 28 15 16 17 30 18 31 19 32 19 33 2 2 1 2 1 1 1 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 12 20 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 31 32 33 6.3301 9.7942 2.866 2 8.0622 2.866 7.1962 8.0622 6.3301 8.9282 6.3301 7.1962 8.9282 5.4641 4.5981 5.4641 3.732 4.5981 3.732 6.6592 8.4607 7.6636 5.7196 6.1181 9.5388 9.1403 6.9407 6.5422 8.0622 4.5981 6.001 3.1951 4.5981 -2.69 -2.69 3.31 1.81 -2.69 2.31 -1.19 -0.69 -0.69 -1.19 0.31 -2.19 -2.19 0.81 0.31 1.81 0.81 2.31 1.81 -1.5 -0.2151 -0.2151 -0.5823 -1.2726 -1.2977 -0.6074 0.2023 0.8926 -3.31 -0.31 2.12 0.5 2.93 3 8 8 8 8 8 8 7 14 14 15 16 17 18 9 15 16 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 369 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000D0881980030C082D0400089022552530082000020020028880100648A08203280919184200060942088C807188BC08E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(4-nitrophenyl)ethyl]piperidine-2,6-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(4-nitrophenyl)ethyl]piperidine-2,6-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(4-nitrophenyl)ethyl]piperidine-2,6-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(4-nitrophenyl)ethyl]piperidine-2,6-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(4-nitrophenyl)ethyl]piperidine-2,6-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(4-nitrophenyl)ethyl]piperidine-2,6-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14N2O4/c16-12-8-5-10(13(17)14-12)4-1-9-2-6-11(7-3-9)15(18)19/h2-3,6-7,10H,1,4-5,8H2,(H,14,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FNWXLTWJLFSSJE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.09535693 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC(=O)NC(=O)C1CCC2=CC=C(C=C2)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC(=O)NC(=O)C1CCC2=CC=C(C=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 92 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.09535693 19 1 0 1 0 0 0 0 1 -1