62097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 10.6603 7.1962 6.3301 5.4641 3.732 2.866 4.5981 2 6.3301 8.0622 8.9282 9.7942 4.1306 3.3335 2.4675 3.2646 4.1996 4.9966 2.31 1.4631 1.69 5.4641 7.6636 8.4607 1.25 0.25 -1.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 -0.25 0.25 0.75 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7869 0.56 -0.2869 0.87 -0.7249 -0.7249 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 192 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000200000000000000000000000000000000000000000000000000000000001E00300000000800E38006020802C004004810000018000000000000000000800800010000000080000C00000016000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-iodoprop-2-ynyl N-butylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butylcarbamic acid 3-iodoprop-2-ynyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-iodoprop-2-ynyl <I>N</I>-butylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-iodoprop-2-ynyl N-butylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-iodanylprop-2-ynyl N-butylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butylcarbamic acid 3-iodoprop-2-ynyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WYVVKGNFXHOCQV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.99128 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H12INO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC(=O)OCC#CI SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC(=O)OCC#CI Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.99128 12 0 0 0 0 0 0 0 1 -1