14068 1 2 3 4 5 6 7 7 6 6 6 6 1 2 3 3 4 5 6 4 5 6 3 3 3 1 1 1 5 255 1 2 3 4 5 6 2 6.3301 3.732 4.5981 2.866 5.4641 -1.25 1.25 -0.25 0.25 -0.75 0.75 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 2 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100630000000000000000000000000000000000000000000000000000000000000000000C000000000008000100000000000000005014000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-ynedinitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butynedinitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-ynedinitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-ynedinitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-ynedinitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-ynedinitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4N2/c5-3-1-2-4-6 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZEHZNAXXOOYTJM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 76.006148008 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 76.06 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(#CC#N)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(#CC#N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 76.006148008 6 0 0 0 0 0 0 0 1 1