664033 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 34 35 8 8 8 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 1 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 13 16 18 18 8 10 13 7 8 11 12 9 19 20 21 22 10 23 24 25 26 27 28 29 30 31 32 14 15 16 17 33 34 18 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 34 7.3301 3 5.5981 7.3301 3.866 3 3.866 3 4.732 4.732 2.5 2 3.866 4.732 5.5981 4.732 6.4641 6.4641 4.2646 3.4675 2.3894 2.788 5.3426 4.9441 4.9441 5.3426 3.0369 2.19 1.9631 2 1.38 2 5.5981 4.1951 -0.683 -1.183 -2.683 -2.683 0.317 1.817 2.317 0.817 1.817 0.817 2.683 1.817 -0.683 -1.183 -0.683 -2.183 -1.183 -2.183 2.7919 2.7919 0.9246 0.2344 1.7093 2.3996 0.2344 0.9246 2.993 3.22 2.373 2.437 1.817 1.197 -0.063 -2.493 8 8 8 8 8 8 3 3 14 14 15 17 16 18 15 16 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07230000010000000000000000000000000000000002C4000000000000000000000001E00400000018E00E18006020803000400880221D2180080080020200000080108004828040200A10004100000060088A1821000000D00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromo-5-(3,3-dimethylpiperidine-1-carbonyl)pyran-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromo-5-[(3,3-dimethyl-1-piperidinyl)-oxomethyl]-2-pyranone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromo-5-(3,3-dimethylpiperidine-1-carbonyl)pyran-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromo-5-(3,3-dimethylpiperidine-1-carbonyl)pyran-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-pyran-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromo-5-(3,3-dimethylpiperidine-1-carbonyl)pyran-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YQLYKVRHTNDWJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.03136 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16BrNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCCN(C1)C(=O)C2=COC(=O)C(=C2)Br)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCCN(C1)C(=O)C2=COC(=O)C(=C2)Br)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.03136 18 0 0 0 0 0 0 0 1 -1