28660 1 2 3 4 5 6 7 8 9 8 8 7 6 6 6 1 1 1 1 1 2 3 4 4 4 5 4 5 5 6 7 8 9 6 1 1 2 3 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 4.5981 3.732 2 5.4641 3.732 2.866 5.1541 6.001 5.7741 0.5 -1 1 0 0 0.5 -0.5369 -0.31 0.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 0000037100423000000000000000000000000000000000000000000000000000000000000000001E000000000000000180020208000004001804009008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl cyanoformate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyanoformic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl cyanoformate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl cyanoformate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl cyanomethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyanoformic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OBWFJXLKRAFEDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 85.016378338 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H3NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 85.06 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 85.016378338 6 0 0 0 0 0 0 0 1 -1