13716139 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 7 7 7 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 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 8 9 17 18 5 6 7 10 11 8 17 9 18 12 13 14 19 15 20 21 22 23 24 25 26 16 27 16 28 29 2 1 3 3 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 25 26 27 28 29 4.5981 2 7.1962 4.5981 4.5981 3.732 5.4641 3.732 5.4641 3.732 5.4641 2.866 6.3301 3.732 5.4641 4.5981 2.866 6.3301 3.1951 6.001 2.556 2.3291 3.176 6.0201 6.8671 6.6401 3.1951 6.001 4.5981 -2.5 0 -0 -0.5 0.5 -1 -1 -2 -2 1 1 -2.5 -2.5 2 2 2.5 -0.5 -0.5 0.69 0.69 -1.9631 -2.81 -3.0369 -3.0369 -2.81 -1.9631 2.31 2.31 3.12 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 7 10 11 14 15 8 9 6 7 10 11 8 9 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 351 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07300000000000000000000000000000000000000003C400000000000000001C000001C00000000000C08811E00328092081000B00724624400A2802021002008982030449808A062C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dimethyl-4-phenyl-pyridine-3,5-dicarbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dimethyl-4-phenylpyridine-3,5-dicarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dimethyl-4-phenylpyridine-3,5-dicarbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dimethyl-4-phenylpyridine-3,5-dicarbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dimethyl-4-phenyl-pyridine-3,5-dicarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dimethyl-4-phenyl-dinicotinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11N3/c1-10-13(8-16)15(12-6-4-3-5-7-12)14(9-17)11(2)18-10/h3-7H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SAJJAQUXYVSCOX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 233.095297364 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 233.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(C(=N1)C)C#N)C2=CC=CC=C2)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(C(=N1)C)C#N)C2=CC=CC=C2)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 233.095297364 18 0 0 0 0 0 0 0 1 -1