5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid

C13H13BrN2O3 — CID 112620901

IUPAC5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCc1cncn1C
InChIInChI=1S/C13H13BrN2O3/c1-8-3-9(14)4-11(13(17)18)12(8)19-6-10-5-15-7-16(10)2/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyRQAHAZBTURSDJJ-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.77
Rot. Bonds4

About 5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid

5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid (PubChem CID 112620901) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid
PubChem CID112620901
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCc1cncn1C
InChIInChI=1S/C13H13BrN2O3/c1-8-3-9(14)4-11(13(17)18)12(8)19-6-10-5-15-7-16(10)2/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyRQAHAZBTURSDJJ-UHFFFAOYSA-N
XLogP2.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid
CID 66139927
1-[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]ethanone
CID 66139530
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043
3,5-dibromo-4-[(3-methylimidazol-4-yl)methoxy]benzaldehyde
CID 107738138
5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 115981987
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 115962106
5-bromo-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 114849492
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115962056
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid (CID 112620901) is 5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid is Cc1cc(Br)cc(C(=O)O)c1OCc1cncn1C.
What is the InChIKey of 5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid?
The InChIKey is RQAHAZBTURSDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-8-3-9(14)4-11(13(17)18)12(8)19-6-10-5-15-7-16(10)2/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid?
5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid has a molecular weight of 325.16 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 112620901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).