14666740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 9 12 6 12 5 6 13 14 7 8 15 16 9 17 10 18 11 11 19 20 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 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 19 20 2 6.3301 4.5981 3.732 3.732 4.5981 2.866 4.5981 2.866 4.5981 3.732 5.4641 3.52 3.1215 4.8101 5.2087 2.3291 5.135 5.135 3.732 -2.75 2.75 1.75 0.25 -0.75 0.75 -1.25 -1.25 -2.25 -2.25 -2.75 2.25 0.8326 0.1423 0.1674 0.8577 -0.94 -0.94 -2.56 -3.37 8 8 8 8 8 8 5 5 7 8 9 10 7 8 9 10 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 177 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0722000040000000000000000000000000000000000300000000000000000010000001E02000000000C02C11824300082000000A802204214000200002005000888000002880820228193118020002080000888071080800E00000020000000000000004000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloro-3-(2-isocyanatoethyl)benzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloro-3-(2-isocyanatoethyl)benzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloro-3-(2-isocyanatoethyl)benzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloranyl-3-(2-isocyanatoethyl)benzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloro-3-(2-isocyanatoethyl)benzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H8ClNO/c10-9-3-1-2-8(6-9)4-5-11-7-12/h1-3,6H,4-5H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KHHQPDLEVHNUJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 181.029442 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H8ClNO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 181.61892 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC(=C1)Cl)CCN=C=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC(=C1)Cl)CCN=C=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 29.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 181.029442 12 0 0 0 0 0 0 0 1 1