169952 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 35 36 37 38 39 8 8 8 7 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 1 1 1 1 1 2 -1 4 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 11 13 4 4 14 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 33 34 35 14 15 16 17 36 18 37 18 38 39 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 30 31 32 33 34 35 36 37 38 39 8.9282 11.5263 9.7942 10.6603 5.4641 4.5981 6.3301 3.732 7.1962 2.866 8.0622 2 9.7942 10.6603 9.7942 11.5263 10.6603 11.5263 5.8626 5.0656 4.1996 4.9966 5.9316 6.7287 4.1306 3.3335 7.5947 6.7976 2.4675 3.2646 7.6636 8.4607 2.31 1.4631 1.69 9.2573 12.0632 10.6603 12.0632 0.25 1.75 1.75 1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 -1.25 -0.25 -1.75 -1.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7869 0.56 -0.2869 -1.56 0.06 -2.37 -1.56 8 8 8 8 8 8 13 13 14 15 16 17 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 228 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E0004000000080CA1900232C680104400810024424300820800202200288800076C8A0E262284B19B833820E4C05108E80790C0A00000000000000010000000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitro-2-octoxy-benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitro-2-octoxybenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitro-2-octoxybenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitro-2-octoxybenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitro-2-octoxy-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitro-2-octoxy-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CXVOIIMJZFREMM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.15214353 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H21NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCOC1=CC=CC=C1[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCOC1=CC=CC=C1[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.15214353 18 0 0 0 0 0 0 0 1 -1