20282677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 10 11 11 12 12 5 9 10 5 6 10 7 8 13 9 14 9 15 11 12 16 17 18 1 1 2 2 1 1 1 2 1 2 1 1 1 1 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 2 3.732 2.866 3.732 2.866 4.5981 2.866 4.5981 3.732 3.732 4.5981 4.5981 5.135 2.3291 5.135 5.135 5.135 4.0611 0.25 -2.75 1.75 0.25 -0.25 -0.25 -1.25 -1.25 -1.75 1.25 1.75 2.75 0.06 -1.56 -1.56 1.44 3.06 3.06 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 191 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180702000060000000000000000000000000000000000300000000000000000010000001A02000000000C068098203000800000008802A05200000200002405000888010002C8082032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-propen-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)prop-2-en-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)prop-2-en-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)prop-2-en-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)prop-2-en-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H6Cl2O/c1-2-9(12)7-4-3-6(10)5-8(7)11/h2-5H,1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GHMVIYIMUFPEHN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.9795702 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H6Cl2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 201.05 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC(=O)C1=C(C=C(C=C1)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC(=O)C1=C(C=C(C=C1)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.9795702 12 0 0 0 0 0 0 0 1 -1