11646 1 2 3 4 5 6 7 6 6 1 1 1 1 1 3 -1 1 1 2 2 2 2 3 4 5 6 1 3 1 1 1 1 5 255 1 2 3 4 5 6 2.866 3.732 2 4.042 4.269 3.422 0 0.5 -0.5 -0.0369 0.81 1.0369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371004200000000000000000000000000000000000000000000000000000000000000000014000000000000000000040200020000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isocyanomethane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isocyanomethane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isocyanomethane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isocyanomethane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isocyanomethane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isocyanomethane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H3N/c1-3-2/h1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRKSVHFXTRFQFL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 41.026549100 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H3N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 41.05 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]#[C-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]#[C-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 41.026549100 3 0 0 0 0 0 0 0 1 -1