About tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate
tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate (PubChem CID 159174632) has the molecular formula C52H64Br2N8O8+2
and a molecular weight of 1088.94 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate |
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| PubChem CID | 159174632 |
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| Molecular Formula | C52H64Br2N8O8+2 |
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| Molecular Weight | 1088.94 g/mol |
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| Exact Mass | 1086.32 |
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| IUPAC Name | tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)n1c[nH+]c2ccc(CBr)cc21.CC(C)(C)OC(=O)n1cnc2cc(CBr)ccc21.Cc1ccc2[nH+]cn(C(=O)OC(C)(C)C)c2c1.Cc1ccc2c(c1)ncn2C(=O)OC(C)(C)C |
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| InChI | InChI=1S/2C13H15BrN2O2.2C13H16N2O2/c1-13(2,3)18-12(17)16-8-15-10-6-9(7-14)4-5-11(10)16;1-13(2,3)18-12(17)16-8-15-10-5-4-9(7-14)6-11(10)16;1-9-5-6-11-10(7-9)14-8-15(11)12(16)17-13(2,3)4;1-9-5-6-10-11(7-9)15(8-14-10)12(16)17-13(2,3)4/h2*4-6,8H,7H2,1-3H3;2*5-8H,1-4H3/p+2 |
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| InChIKey | NVZHUFGBXCEVNY-UHFFFAOYSA-P |
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| XLogP | 12.52 |
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| TPSA | 178.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1088.94 |
| LogP ≤ 5 | 12.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate?
The IUPAC name of tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate (CID 159174632) is tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate?
The canonical SMILES for tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate is CC(C)(C)OC(=O)n1c[nH+]c2ccc(CBr)cc21.CC(C)(C)OC(=O)n1cnc2cc(CBr)ccc21.Cc1ccc2[nH+]cn(C(=O)OC(C)(C)C)c2c1.Cc1ccc2c(c1)ncn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate?
The InChIKey is NVZHUFGBXCEVNY-UHFFFAOYSA-P. The full InChI is InChI=1S/2C13H15BrN2O2.2C13H16N2O2/c1-13(2,3)18-12(17)16-8-15-10-6-9(7-14)4-5-11(10)16;1-13(2,3)18-12(17)16-8-15-10-5-4-9(7-14)6-11(10)16;1-9-5-6-11-10(7-9)14-8-15(11)12(16)17-13(2,3)4;1-9-5-6-10-11(7-9)15(8-14-10)12(16)17-13(2,3)4/h2*4-6,8H,7H2,1-3H3;2*5-8H,1-4H3/p+2.
What are the key properties of tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate?
tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate has a molecular weight of 1088.94 g/mol, XLogP of 12.52, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate is sourced from PubChem (CID 159174632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).