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

C12H11BrN2O3 — CID 114103552

IUPAC4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid
SMILESCCn1ccnc1Oc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H11BrN2O3/c1-2-15-6-5-14-12(15)18-10-7-8(11(16)17)3-4-9(10)13/h3-7H,2H2,1H3,(H,16,17)
InChIKeyHIPJQYKPUZTEIX-UHFFFAOYSA-N
MW311.14 g/mol
LogP3.16
Rot. Bonds4

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

4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid (PubChem CID 114103552) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid
PubChem CID114103552
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid
SMILESCCn1ccnc1Oc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H11BrN2O3/c1-2-15-6-5-14-12(15)18-10-7-8(11(16)17)3-4-9(10)13/h3-7H,2H2,1H3,(H,16,17)
InChIKeyHIPJQYKPUZTEIX-UHFFFAOYSA-N
XLogP3.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-ethylimidazol-2-yl)oxy-4-methoxybenzoic acid
CID 79732848
4-(1-ethylimidazol-2-yl)oxy-3-methylbenzoic acid
CID 107672719
4-bromo-2-(1-ethylimidazol-2-yl)oxybenzoic acid
CID 62138804
2-(2-bromo-4-methoxyphenoxy)-1-ethylimidazole
CID 104707547
3-(1-ethylimidazol-2-yl)oxyquinoline-4-carboxylic acid
CID 79591959
4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
CID 114103616
4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid
CID 114103618
2-(3-bromo-4-fluorophenoxy)-1-ethylimidazole
CID 83234113
1-(1-ethylimidazol-2-yl)oxynaphthalene-2-carboxylic acid
CID 62138617
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid
CID 82800302

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid?
The IUPAC name of 4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid (CID 114103552) is 4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid.
What is the SMILES notation for 4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid?
The canonical SMILES for 4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid is CCn1ccnc1Oc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid?
The InChIKey is HIPJQYKPUZTEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-2-15-6-5-14-12(15)18-10-7-8(11(16)17)3-4-9(10)13/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid?
4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid has a molecular weight of 311.14 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid is sourced from PubChem (CID 114103552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).