ethyl 7-bromo-3H-benzimidazole-4-carboxylate

C10H9BrN2O2 — CID 131300267

IUPACethyl 7-bromo-3H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1ccc(Br)c2nc[nH]c12
InChIInChI=1S/C10H9BrN2O2/c1-2-15-10(14)6-3-4-7(11)9-8(6)12-5-13-9/h3-5H,2H2,1H3,(H,12,13)
InChIKeyBQCADTIVMBMSHI-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.50
Rot. Bonds2

About ethyl 7-bromo-3H-benzimidazole-4-carboxylate

ethyl 7-bromo-3H-benzimidazole-4-carboxylate (PubChem CID 131300267) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is ethyl 7-bromo-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-3H-benzimidazole-4-carboxylate
PubChem CID131300267
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Nameethyl 7-bromo-3H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1ccc(Br)c2nc[nH]c12
InChIInChI=1S/C10H9BrN2O2/c1-2-15-10(14)6-3-4-7(11)9-8(6)12-5-13-9/h3-5H,2H2,1H3,(H,12,13)
InChIKeyBQCADTIVMBMSHI-UHFFFAOYSA-N
XLogP2.50
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one
CID 176942224
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ethyl 4-bromo-2,3-dichlorobenzoate
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ethyl 3-amino-4-bromo-2-chlorobenzoate
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ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate
CID 131449396
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
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ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
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ethyl 7-hydroxy-8-methyl-4-oxo-3H-quinazoline-6-carboxylate
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ethyl 2-bromo-4-methoxybenzoate
CID 46311272

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-3H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 7-bromo-3H-benzimidazole-4-carboxylate (CID 131300267) is ethyl 7-bromo-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 7-bromo-3H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 7-bromo-3H-benzimidazole-4-carboxylate is CCOC(=O)c1ccc(Br)c2nc[nH]c12.
What is the InChIKey of ethyl 7-bromo-3H-benzimidazole-4-carboxylate?
The InChIKey is BQCADTIVMBMSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-2-15-10(14)6-3-4-7(11)9-8(6)12-5-13-9/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 7-bromo-3H-benzimidazole-4-carboxylate?
ethyl 7-bromo-3H-benzimidazole-4-carboxylate has a molecular weight of 269.10 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 131300267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).