2-bromo-3-ethylimidazole-4-carboxylic acid

C6H7BrN2O2 — CID 83486435

IUPAC2-bromo-3-ethylimidazole-4-carboxylic acid
SMILESCCn1c(C(=O)O)cnc1Br
InChIInChI=1S/C6H7BrN2O2/c1-2-9-4(5(10)11)3-8-6(9)7/h3H,2H2,1H3,(H,10,11)
InChIKeyCEIAXWJPXMVMOC-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.36
Rot. Bonds2

About 2-bromo-3-ethylimidazole-4-carboxylic acid

2-bromo-3-ethylimidazole-4-carboxylic acid (PubChem CID 83486435) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 2-bromo-3-ethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-3-ethylimidazole-4-carboxylic acid
PubChem CID83486435
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name2-bromo-3-ethylimidazole-4-carboxylic acid
SMILESCCn1c(C(=O)O)cnc1Br
InChIInChI=1S/C6H7BrN2O2/c1-2-9-4(5(10)11)3-8-6(9)7/h3H,2H2,1H3,(H,10,11)
InChIKeyCEIAXWJPXMVMOC-UHFFFAOYSA-N
XLogP1.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-ethylimidazole-4-carboxylic acid?
The IUPAC name of 2-bromo-3-ethylimidazole-4-carboxylic acid (CID 83486435) is 2-bromo-3-ethylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-3-ethylimidazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-3-ethylimidazole-4-carboxylic acid is CCn1c(C(=O)O)cnc1Br.
What is the InChIKey of 2-bromo-3-ethylimidazole-4-carboxylic acid?
The InChIKey is CEIAXWJPXMVMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-2-9-4(5(10)11)3-8-6(9)7/h3H,2H2,1H3,(H,10,11).
What are the key properties of 2-bromo-3-ethylimidazole-4-carboxylic acid?
2-bromo-3-ethylimidazole-4-carboxylic acid has a molecular weight of 219.04 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-ethylimidazole-4-carboxylic acid is sourced from PubChem (CID 83486435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).