70695479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 4 7 18 4 6 19 20 5 8 21 22 23 24 9 16 9 25 26 11 12 17 13 27 14 28 15 18 15 29 30 17 2 1 3 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 3 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 25 26 27 28 29 30 8.9282 2 10.6603 9.7942 9.7942 11.5263 8.0622 8.9282 8.0622 5.4641 4.5981 5.4641 3.732 4.5981 3.732 7.1962 6.3301 2.866 10.2617 11.0588 10.3312 11.8363 12.0632 11.2163 8.9282 7.5252 4.5981 6.001 4.5981 3.1951 0.25 0.25 0.25 0.75 1.75 0.75 0.75 2.25 1.75 -0.75 -0.25 -1.75 -0.75 -2.25 -1.75 0.25 -0.25 -0.25 -0.2249 -0.2249 2.06 0.2131 1.06 1.2869 2.87 2.06 0.37 -2.06 -2.87 -2.06 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 5 7 8 10 10 11 12 13 14 4 7 5 8 9 9 11 12 13 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 378 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B00000000000000000000000000000000000000003C400000000000000001C000001C00000000000C08811E00328092081000F01724624408A2802021022008982030649808A0E2C09191842008608000C8C80F1080C00E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(6-ethyl-2-pyridyl)ethynyl]benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(6-ethylpyridin-2-yl)ethynyl]benzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(6-ethylpyridin-2-yl)ethynyl]benzonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(6-ethylpyridin-2-yl)ethynyl]benzenecarbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(6-ethyl-2-pyridyl)ethynyl]benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H12N2/c1-2-15-7-4-8-16(18-15)10-9-13-5-3-6-14(11-13)12-17/h3-8,11H,2H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MTBVFNCLKSREOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.100048391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H12N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=NC(=CC=C1)C#CC2=CC(=CC=C2)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=NC(=CC=C1)C#CC2=CC(=CC=C2)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 36.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.100048391 18 0 0 0 0 0 0 0 1 -1