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 4.5981 2 3.732 3.232 4.232 2.866 3.769 2.922 2.6951 3.6951 4.542 4.769 5.135 0.567 -0.933 0.067 0.933 -0.799 -0.433 1.243 1.47 0.623 -1.109 -1.336 -0.489 0.257 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 87 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180622000000000000000000000000000000000000000000000000000000000000000001E00000800000C448180000200000002001004000000000000000000000000000000000080000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-hydroxy-2-methyl-propanenitrile IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-hydroxy-2-methylpropanenitrile IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-hydroxy-2-methylpropanenitrile IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-2-oxidanyl-propanenitrile IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-hydroxy-2-methyl-propionitrile InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MWFMGBPGAXYFAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 85.052764 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H7NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 85.10448 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C#N)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C#N)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 44 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 85.052764 6 0 0 0 0 0 0 0 1 1