637923 1 2 3 4 5 6 7 8 9 10 11 12 17 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 4 3 4 6 5 7 8 9 10 11 12 1 2 1 1 1 1 1 1 1 1 1 2 4 6 3 7 5 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 5.4641 3.732 2.866 4.5981 2 3.732 2.866 4.9966 4.1996 1.69 1.4631 2.31 -0.25 -0.25 0.25 0.25 -0.25 -0.87 0.87 0.7249 0.7249 0.2869 -0.56 -0.7869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371806000000400000000000000000000000000000000000000000000000000000000000018020000000008038000400200000000008000204200000000000000000808000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-chlorobut-2-ene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-chloro-2-butene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-1-chlorobut-2-ene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-chlorobut-2-ene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-chloranylbut-2-ene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-chlorobut-2-ene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YTKRILODNOEEPX-NSCUHMNNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 90.0236279 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H7Cl Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 90.55 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=CCCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C/CCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 90.0236279 5 0 0 0 1 1 0 0 1 -1