56851823 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 17 8 8 7 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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 17 17 17 16 7 11 13 17 12 6 8 12 18 7 19 20 21 22 9 10 14 23 15 24 13 25 26 27 28 16 29 16 30 31 32 33 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 5 6 8 12 18 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 3.732 5.4641 6.3301 2 3.732 4.5981 4.5981 3.732 2.866 4.5981 5.4641 2.866 6.3301 2.866 4.5981 3.732 7.1962 3.732 4.8101 5.2087 4.386 3.9875 2.3291 5.135 5.252 4.8535 6.5422 6.9407 2.3291 5.135 7.5062 7.7331 6.8862 -4.5 1.5 4 0.5 -0.5 0 1 -1.5 -2 -2 2.5 0 3 -3 -3 -3.5 4.5 0.12 -0.5826 0.1077 1.5826 0.8923 -1.69 -1.69 3.0826 2.3923 2.4174 3.1077 -3.31 -3.31 3.9631 4.81 5.0369 3 8 8 8 8 8 8 5 8 8 9 10 14 15 6 9 10 14 15 16 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 243 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0723000040000000000000000000000000000000000300000000000000000010000001E02000000000D02A1982232008000040090062042000002000020050008880000028809A0228113108220002480000A880F80C0E00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(2-methoxyethoxy)butanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(2-methoxyethoxy)butanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(2-methoxyethoxy)butanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(2-methoxyethoxy)butanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(2-methoxyethoxy)butanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(2-methoxyethoxy)butyronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16ClNO2/c1-16-8-9-17-7-6-12(10-15)11-2-4-13(14)5-3-11/h2-5,12H,6-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WTCWAURMGYZWPM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.0869564 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16ClNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.72 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOCCC(C#N)C1=CC=C(C=C1)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOCCC(C#N)C1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.0869564 17 1 0 1 0 0 0 0 1 -1