6547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 6 11 12 9 10 12 7 8 11 13 14 15 16 17 18 19 20 21 22 23 24 2 1 1 3 3 1 1 1 1 1 1 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 16 17 18 19 20 21 22 23 24 4.5981 5.4641 8.0622 2 3.732 6.3301 6.8301 5.8301 3.232 4.232 7.1962 2.866 6.2932 7.1401 7.3671 6.3671 5.5201 5.2932 3.769 2.922 2.6951 3.6951 4.542 4.769 0.25 -0.25 1.25 -1.25 -0.25 0.25 -0.616 1.116 0.616 -1.116 0.75 -0.75 -0.926 -1.153 -0.306 1.426 1.653 0.806 0.926 1.153 0.306 -1.426 -1.653 -0.806 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 251 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0738000000000000000000000000000000000000000000000000000000000000000001C00080000000C888100000200000000001204000000000000000000000000000000000080000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(1-cyano-1-methyl-ethyl)azo-2-methyl-propanenitrile IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-cyanopropan-2-ylazo)-2-methylpropanenitrile IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-propanenitrile IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(1-cyano-1-methyl-ethyl)azo-2-methyl-propionitrile InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OZAIFHULBGXAKX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.106196 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H12N4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.20768 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C#N)N=NC(C)(C)C#N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C#N)N=NC(C)(C)C#N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 72.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.106196 12 0 0 0 0 0 0 0 1 1