6934070 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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 15 16 15 6 15 14 5 6 14 17 7 8 9 10 18 11 19 13 20 12 21 12 22 23 16 24 16 25 1 2 1 3 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 4 5 14 6 17 2 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 25 8.0622 6.3301 4.5981 4.5981 3.732 5.4641 3.732 2.866 5.4641 2.866 2 2 6.3301 4.5981 7.1962 7.1962 5.135 4.269 2.866 4.9272 2.866 1.4631 1.4631 6.3301 7.7331 0 -0 -2 -0 0.5 0.5 1.5 -0 1.5 2 0.5 1.5 2 -1 0.5 1.5 -0.31 1.81 -0.62 1.81 2.62 0.19 1.81 2.62 1.81 8 8 6 8 8 8 8 8 8 8 8 8 8 2 2 4 5 5 6 7 8 9 10 11 13 15 6 15 14 7 8 9 10 11 13 12 12 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 264 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07300000400000000000000000000000000000000003C400000000000000001C000001C02000000000D0A811E20308092081000B0072462440082802021072008982030669808A0E2C19391842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(6-chloro-2-pyridyl)-2-phenyl-acetonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-2-(6-chloropyridin-2-yl)-2-phenylacetonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(6-chloropyridin-2-yl)-2-phenylacetonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(6-chloranylpyridin-2-yl)-2-phenyl-ethanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(6-chloro-2-pyridyl)-2-phenyl-acetonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H9ClN2/c14-13-8-4-7-12(16-13)11(9-15)10-5-2-1-3-6-10/h1-8,11H/t11-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GETLPXGITMSNKU-LLVKDONJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.0454260 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H9ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.67 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(C#N)C2=NC(=CC=C2)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)[C@@H](C#N)C2=NC(=CC=C2)Cl 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 2021.05.07 228.0454260 16 1 1 0 0 0 0 0 1 -1