71721502 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 35 8 8 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 2 -1 4 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 19 19 20 4 4 16 17 7 8 17 21 9 22 23 10 11 12 13 14 24 15 25 18 26 19 27 16 28 16 29 20 30 20 31 1 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 2 1 1 1 6 7 8 17 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 4.5981 2.866 4.5981 3.732 2 3.732 4.5981 3.732 4.5981 2.866 4.5981 5.4641 3.732 2.866 4.5981 3.732 2.866 5.4641 3.732 4.5981 3.732 4.8101 5.2087 2.3291 5.135 6.001 3.1951 2.3291 5.135 6.001 3.1951 4.5 -4.5 -4.5 -4 1 0 0.5 -1 1.5 -1.5 -1.5 2 2 -2.5 -2.5 -3 0.5 3 3 3.5 0.62 -0.0826 0.6077 -1.19 -1.19 1.69 1.69 -2.81 -2.81 3.31 3.31 3 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 9 10 11 12 13 14 15 18 19 7 10 11 12 13 14 15 18 19 16 16 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 371 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 00000371C0733000001000000000000000000000000000000000306000000000000000014000001C0044000001AD0881180030C0801040009106244243008200002002042888000064AA08A02280919180200060800008CA1F1080C00E8A000000000000001400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-bromophenyl)-2-(4-nitrophenyl)propanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-bromophenyl)-2-(4-nitrophenyl)propanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-bromophenyl)-2-(4-nitrophenyl)propanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-bromophenyl)-2-(4-nitrophenyl)propanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-bromophenyl)-2-(4-nitrophenyl)propanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-bromophenyl)-2-(4-nitrophenyl)propionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11BrN2O2/c16-14-5-1-11(2-6-14)9-13(10-17)12-3-7-15(8-4-12)18(19)20/h1-8,13H,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BYAJHKOQJNOERC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.00039 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11BrN2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)[N+](=O)[O-])Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)[N+](=O)[O-])Br 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 2021.10.14 330.00039 20 1 0 1 0 0 0 0 1 1