23577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 6 -1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 6 3 4 5 7 8 9 10 11 12 13 14 15 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 3.732 2.866 2 2.366 3.366 4.5981 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 0.433 -0.067 -0.567 0.799 -0.933 0.933 -0.0301 -0.877 -1.1039 1.109 1.336 0.489 -1.243 -1.47 -0.623 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 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 00000371C0620000000000000000000000000000000000000000000000000000000000000000001C00000000000C888100000200020000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isocyano-2-methyl-propane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isocyano-2-methylpropane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isocyano-2-methylpropane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isocyano-2-methylpropane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isocyano-2-methyl-propane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isocyano-2-methyl-propane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FAGLEPBREOXSAC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 83.073499291 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H9N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 83.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)[N+]#[C-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(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 83.073499291 6 0 0 0 0 0 0 0 1 -1