71721504 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 31 32 33 34 8 8 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 1 -1 3 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 20 20 20 3 3 19 18 6 8 18 21 7 22 23 9 10 11 12 14 24 15 25 16 26 17 27 14 15 20 28 29 19 30 19 31 32 33 34 1 2 1 3 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 5 6 8 18 21 3 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 30 31 32 33 34 2.866 4.5981 3.732 2 3.732 4.5981 4.5981 3.732 5.4641 3.732 2.866 4.5981 4.5981 5.4641 3.732 2.866 4.5981 2.866 3.732 4.5981 3.732 4.8101 5.2087 6.001 3.1951 2.3291 5.135 6.001 3.1951 2.3291 5.135 5.2181 4.5981 3.9781 -4.5 -4.5 -4 1 0 0.5 1.5 -1 2 2 -1.5 -1.5 3.5 3 3 -2.5 -2.5 0.5 -3 4.5 0.62 -0.0826 0.6077 1.69 1.69 -1.19 -1.19 3.31 3.31 -2.81 -2.81 4.5 5.12 4.5 3 8 8 8 8 8 8 8 8 8 8 8 8 5 7 7 8 8 9 10 11 12 13 13 16 17 6 9 10 11 12 14 15 16 17 14 15 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 366 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3000000000000000000000000000000000000000306000000000000000014000001C00040000000D0881180032C08010400091062442430082000020020028880000648A08A02280919180200060800008C80F1080C00EC8000000000000009000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-nitrophenyl)-3-(p-tolyl)propanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methylphenyl)-2-(4-nitrophenyl)propanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methylphenyl)-2-(4-nitrophenyl)propanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methylphenyl)-2-(4-nitrophenyl)propanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methylphenyl)-2-(4-nitrophenyl)propanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-nitrophenyl)-3-(p-tolyl)propionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14N2O2/c1-12-2-4-13(5-3-12)10-15(11-17)14-6-8-16(9-7-14)18(19)20/h2-9,15H,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GCMYHJAWYAWGJU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.105527694 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CC(C#N)C2=CC=C(C=C2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CC(C#N)C2=CC=C(C=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.105527694 20 1 0 1 0 0 0 0 1 1