3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid

C12H11BrN2O2 — CID 82800302

IUPAC3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid
SMILESCCc1nccn1-c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H11BrN2O2/c1-2-11-14-5-6-15(11)10-4-3-8(12(16)17)7-9(10)13/h3-7H,2H2,1H3,(H,16,17)
InChIKeyVAULBIWIDHHWJL-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.90
Rot. Bonds3

About 3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid

3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid (PubChem CID 82800302) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid
PubChem CID82800302
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid
SMILESCCc1nccn1-c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H11BrN2O2/c1-2-11-14-5-6-15(11)10-4-3-8(12(16)17)7-9(10)13/h3-7H,2H2,1H3,(H,16,17)
InChIKeyVAULBIWIDHHWJL-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid?
The IUPAC name of 3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid (CID 82800302) is 3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid is CCc1nccn1-c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid?
The InChIKey is VAULBIWIDHHWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-2-11-14-5-6-15(11)10-4-3-8(12(16)17)7-9(10)13/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid?
3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid has a molecular weight of 295.14 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 82800302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).