C134H106Br9N19O35 — CID 162100065
4-bromo-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-hydroxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-methoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(3-methoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-methyl-4-nitrophenyl)iminomethyl]-6-nitrophenol;4-bromo-2-(naphthalen-1-yliminomethyl)-6-nitrophenol;4-bromo-2-nitro-6-[(2-propylphenyl)iminomethyl]phenol;ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate (PubChem CID 162100065) has the molecular formula C134H106Br9N19O35 and a molecular weight of 3261.56 g/mol. Its IUPAC name is 4-bromo-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-hydroxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-methoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(3-methoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-methyl-4-nitrophenyl)iminomethyl]-6-nitrophenol;4-bromo-2-(naphthalen-1-yliminomethyl)-6-nitrophenol;4-bromo-2-nitro-6-[(2-propylphenyl)iminomethyl]phenol;ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate.
| Compound Name | 4-bromo-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-hydroxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-methoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(3-methoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-methyl-4-nitrophenyl)iminomethyl]-6-nitrophenol;4-bromo-2-(naphthalen-1-yliminomethyl)-6-nitrophenol;4-bromo-2-nitro-6-[(2-propylphenyl)iminomethyl]phenol;ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate |
|---|---|
| PubChem CID | 162100065 |
| Molecular Formula | C134H106Br9N19O35 |
| Molecular Weight | 3261.56 g/mol |
| Exact Mass | 3250.97 |
| IUPAC Name | 4-bromo-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-hydroxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-methoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(3-methoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-methyl-4-nitrophenyl)iminomethyl]-6-nitrophenol;4-bromo-2-(naphthalen-1-yliminomethyl)-6-nitrophenol;4-bromo-2-nitro-6-[(2-propylphenyl)iminomethyl]phenol;ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate |
| SMILES | CCCc1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O.CCOC(=O)c1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O.CCOc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1.CCc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1.COc1cccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1.COc1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O.Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O.O=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc3ccccc23)c1O.O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2O)c1O |
| InChI | InChI=1S/C17H11BrN2O3.C16H13BrN2O5.C16H15BrN2O3.C15H13BrN2O4.C15H13BrN2O3.C14H10BrN3O5.2C14H11BrN2O4.C13H9BrN2O4/c18-13-8-12(17(21)16(9-13)20(22)23)10-19-15-7-3-5-11-4-1-2-6-14(11)15;1-2-24-16(21)12-5-3-4-6-13(12)18-9-10-7-11(17)8-14(15(10)20)19(22)23;1-2-5-11-6-3-4-7-14(11)18-10-12-8-13(17)9-15(16(12)20)19(21)22;1-2-22-13-5-3-12(4-6-13)17-9-10-7-11(16)8-14(15(10)19)18(20)21;1-2-10-3-5-13(6-4-10)17-9-11-7-12(16)8-14(15(11)19)18(20)21;1-8-4-11(17(20)21)2-3-12(8)16-7-9-5-10(15)6-13(14(9)19)18(22)23;1-21-12-4-2-3-11(7-12)16-8-9-5-10(15)6-13(14(9)18)17(19)20;1-21-13-5-3-2-4-11(13)16-8-9-6-10(15)7-12(14(9)18)17(19)20;14-9-5-8(13(18)11(6-9)16(19)20)7-15-10-3-1-2-4-12(10)17/h1-10,21H;3-9,20H,2H2,1H3;3-4,6-10,20H,2,5H2,1H3;3-9,19H,2H2,1H3;3-9,19H,2H2,1H3;2-7,19H,1H3;2*2-8,18H,1H3;1-7,17-18H/b19-10+;18-9+;18-10+;2*17-9+;16-7+;2*16-8+;15-7+ |
| InChIKey | ZETKMMISCGZPDR-RRTAUMMDSA-N |
| XLogP | 37.50 |
| TPSA | 798.93 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 197 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3261.56 |
| LogP ≤ 5 | 37.50 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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