69676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 9 9 9 8 3 9 4 5 6 10 7 11 8 12 8 13 14 15 16 1 1 1 2 1 1 1 2 1 2 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 2.866 2.866 2.866 2 3.732 2 3.732 2.866 3.732 1.4631 4.269 1.4631 4.269 4.042 4.269 3.422 -2.25 1.75 0.75 0.25 0.25 -0.75 -0.75 -1.25 2.25 0.56 0.56 -1.06 -1.06 1.7131 2.56 2.7869 8 8 8 8 8 8 3 3 4 5 6 7 4 5 6 7 8 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 77 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180602000000200000000000000000000000000000000300000000000000000010000001A002000000008048290023206800004008000204200000208002020000888000608880C262284311A80302024C01108A8078040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 1-iodo-4-methoxy-benzene IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 1-iodo-4-methoxybenzene IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 1-iodo-4-methoxybenzene IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 1-iodanyl-4-methoxy-benzene IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 1-iodo-4-methoxy-benzene InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C7H7IO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 SYSZENVIJHPFNL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 233.954163 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C7H7IO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 234.03435 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 COC1=CC=C(C=C1)I SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 COC1=CC=C(C=C1)I Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 9.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 233.954163 9 0 0 0 0 0 0 0 1 1