59723671 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 17 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 11 12 12 13 13 14 14 15 15 17 17 16 9 10 9 11 19 10 11 20 8 9 10 8 12 13 18 17 14 21 15 22 16 23 16 24 25 26 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 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 18 19 20 21 22 23 24 25 26 2.866 2.866 4.5981 4.5981 5.4641 3.732 2.866 2.866 3.732 4.5981 5.4641 3.732 2 3.732 2 2.866 6.3301 2.3291 4.5981 6.001 4.269 1.4631 4.269 1.4631 6.3301 6.8671 3.31 -2.69 0.31 -2.69 -1.19 -1.19 0.31 -0.69 -2.19 -0.69 -2.19 0.81 0.81 1.81 1.81 2.31 -2.69 -1 -3.31 -0.88 0.5 0.5 2.12 2.12 -3.31 -2.38 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 12 13 14 15 9 11 10 11 9 10 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 373 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 2 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 00000371C07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000C02819820310082C000008802215250008200002007000888010002C888202A8953108420002881020889870080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-chlorophenyl)methylene]-2-methylene-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-chlorophenyl)methylidene]-2-methylene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-chlorophenyl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-chlorophenyl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-chlorophenyl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorobenzylidene)-2-methylene-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H9ClN2O2/c1-7-14-11(16)10(12(17)15-7)6-8-2-4-9(13)5-3-8/h2-6H,1H2,(H,14,16)(H,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DUFRBHVKALTDCA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.0352552 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H9ClN2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.66 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=C1NC(=O)C(=CC2=CC=C(C=C2)Cl)C(=O)N1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=C1NC(=O)C(=CC2=CC=C(C=C2)Cl)C(=O)N1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.0352552 17 0 0 0 0 0 0 0 1 -1