ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate

C11H11BrN2O2 — CID 131327672

IUPACethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc[nH]c2cc1CBr
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)8-4-10-9(13-6-14-10)3-7(8)5-12/h3-4,6H,2,5H2,1H3,(H,13,14)
InChIKeyUEUQOFHROJMOOF-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.63
Rot. Bonds3

About ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate

ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate (PubChem CID 131327672) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate
PubChem CID131327672
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Nameethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc[nH]c2cc1CBr
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)8-4-10-9(13-6-14-10)3-7(8)5-12/h3-4,6H,2,5H2,1H3,(H,13,14)
InChIKeyUEUQOFHROJMOOF-UHFFFAOYSA-N
XLogP2.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(bromomethyl)pyridazine-4-carboxylate
CID 171935367
ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate
CID 131449396
diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
CID 141448737
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
ethyl 6-nitro-1H-benzimidazole-4-carboxylate
CID 121232287
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
ethyl 4-oxo-3H-quinazoline-6-carboxylate
CID 135742218
ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
CID 130098245
ethyl 5-fluoro-1H-imidazole-4-carboxylate
CID 158522577
ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate
CID 131449398
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate (CID 131327672) is ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate is CCOC(=O)c1cc2nc[nH]c2cc1CBr.
What is the InChIKey of ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate?
The InChIKey is UEUQOFHROJMOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-2-16-11(15)8-4-10-9(13-6-14-10)3-7(8)5-12/h3-4,6H,2,5H2,1H3,(H,13,14).
What are the key properties of ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate?
ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate has a molecular weight of 283.12 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 131327672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).