23017 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 8 7 6 6 6 6 6 1 1 1 2 3 4 5 5 5 6 7 8 9 9 6 7 10 8 6 8 11 7 9 10 10 12 1 1 1 2 1 1 1 2 1 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 5.4641 5.4641 2 2 3.732 4.5981 4.5981 2.866 3.732 2.866 3.732 3.732 -0.69 1.31 1.31 -0.69 -0.69 -0.19 0.81 -0.19 1.31 0.81 -1.31 1.93 8 8 8 8 8 8 5 5 6 7 8 9 6 8 7 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 243 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0000037100622000060000000000000000000000000000000000200000000000000000000000001E02100000000802818000000002C000008800215250008000000000000008000000404800000000004000000000000081800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,6-trichloro-1H-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,6-trichloro-1H-pyridin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,6-trichloro-1<I>H</I>-pyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,6-trichloro-1H-pyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,6-tris(chloranyl)-1H-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,6-trichloro-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WCYYAQFQZQEUEN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.920197 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H2Cl3NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.43 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=O)NC(=C1Cl)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=O)NC(=C1Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.920197 10 0 0 0 0 0 0 0 1 -1