323616 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 17 17 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 15 15 15 15 16 16 16 16 19 19 19 20 20 20 11 12 13 14 17 18 9 17 21 10 18 22 11 14 12 13 13 14 17 19 23 24 18 20 25 26 27 28 29 30 31 32 1 1 2 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 27 28 29 30 31 32 5.4641 2 5.4641 2 5.4641 2 3.732 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 4.5981 2.866 4.5981 2.866 5.4641 2 3.1951 4.269 4.386 3.9875 3.0781 3.4766 5.7741 6.001 5.1541 1.69 1.4631 2.31 1 -1 -1 1 2 -2 2 -2 1 -1 0.5 -0.5 -0.5 0.5 3.5 -3.5 2.5 -2.5 4 -4 2.31 -2.31 4.0826 3.3923 -4.0826 -3.3923 3.4631 4.31 4.5369 -3.4631 -4.31 -4.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 514 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800060000000000000000000000000000000000200000000000000000000000001E0210000000080E818000020002C000008800855050000000002000000008018002484000000000200400000014008801420000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2,5-dichloro-3,6-dioxo-4-(propanoylamino)cyclohexa-1,4-dien-1-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2,5-dichloro-3,6-dioxo-4-(1-oxopropylamino)-1-cyclohexa-1,4-dienyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2,5-dichloro-3,6-dioxo-4-(propanoylamino)cyclohexa-1,4-dien-1-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2,5-dichloro-3,6-dioxo-4-(propanoylamino)cyclohexa-1,4-dien-1-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2,5-bis(chloranyl)-3,6-bis(oxidanylidene)-4-(propanoylamino)cyclohexa-1,4-dien-1-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,5-dichloro-3,6-diketo-4-propionamido-cyclohexa-1,4-dien-1-yl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12Cl2N2O4/c1-3-5(17)15-9-7(13)12(20)10(8(14)11(9)19)16-6(18)4-2/h3-4H2,1-2H3,(H,15,17)(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KKSCCSVQHNQDBX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.0174123 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12Cl2N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)NC1=C(C(=O)C(=C(C1=O)Cl)NC(=O)CC)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)NC1=C(C(=O)C(=C(C1=O)Cl)NC(=O)CC)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.0174123 20 0 0 0 0 0 0 0 1 -1