6406 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 3 13 6 4 5 6 7 8 9 10 11 12 1 1 3 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 2.5369 5.135 3.403 2.903 3.903 4.269 3.4399 2.593 2.366 3.366 4.213 4.4399 2 -0.567 0.933 -0.067 0.799 -0.933 0.433 1.109 1.336 0.489 -1.243 -1.47 -0.623 -0.257 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87 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 1 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 0000037180622000000000000000000000000000000000000000000000000000000000000000001E00000800000C448180000200000002001004000000000000000000000000000000000080000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-methyl-propanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-methylpropanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-methylpropanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-methylpropanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-2-oxidanyl-propanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-methyl-propionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MWFMGBPGAXYFAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 85.052763847 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H7NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 85.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C#N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C#N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 85.052763847 6 0 0 0 0 0 0 0 1 -1