8711 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 4 6 4 8 5 7 8 9 10 11 12 13 1 1 2 3 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2.866 3.732 6.3301 3.732 4.5981 2 4.5981 5.4641 1.69 1.4631 2.31 5.135 4.0611 0.25 -1.25 -0.75 -0.25 0.25 -0.25 1.25 -0.25 0.2869 -0.56 -0.7869 1.56 1.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 163 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180623000000000000000000000000000000000000000000000000000000000000000001E00000000000C00818002020800000400980600D208002000000000000000010000400084000020000000000000000020800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-cyanoprop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyano-2-propenoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-cyanoprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-cyanoprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-cyanoprop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyanoacrylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MWCLLHOVUTZFKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 111.032028402 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H5NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 111.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C(=C)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C(=C)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 2021.10.14 111.032028402 8 0 0 0 0 0 0 0 1 -1