31369 1 2 3 4 5 6 7 8 9 10 17 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 4 5 5 2 3 4 5 6 7 8 9 10 1 1 2 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 2 2.866 3.732 2.866 4.5981 3.732 2.3291 3.403 4.5981 5.135 0.75 0.25 0.75 -0.75 0.25 1.37 -1.06 -1.06 -0.37 0.56 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 54.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371806000000400000000000000000000000000000000000000000000000000000000000018020000000008028000000000000000008000204200000000000000000800000000000800000001000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chlorobuta-1,3-diene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chlorobuta-1,3-diene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chlorobuta-1,3-diene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloranylbuta-1,3-diene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chlorobuta-1,3-diene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 YACLQRRMGMJLJV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 88.007978 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H5Cl Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 88.5355 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C=CC(=C)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C=CC(=C)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 88.007978 5 0 0 0 0 0 0 0 1 1