3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid

C11H13BrO3 — CID 102823596

IUPAC3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid
SMILESCC(C)(C)Oc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H13BrO3/c1-11(2,3)15-9-5-7(10(13)14)4-8(12)6-9/h4-6H,1-3H3,(H,13,14)
InChIKeyKJZRIQWQRWBSSV-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.32
Rot. Bonds2

About 3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid

3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid (PubChem CID 102823596) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid
PubChem CID102823596
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid
SMILESCC(C)(C)Oc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H13BrO3/c1-11(2,3)15-9-5-7(10(13)14)4-8(12)6-9/h4-6H,1-3H3,(H,13,14)
InChIKeyKJZRIQWQRWBSSV-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-(4-bromophenoxy)benzoic acid
CID 102823551
3-bromo-5-phenoxybenzoic acid
CID 102823557
3-bromo-5-(5-bromo-2-methylphenoxy)benzoic acid
CID 107286518
3-bromo-5-[(5-bromo-3-pyridinyl)oxy]benzoic acid
CID 102823683
3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103406961
3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid
CID 102823704
3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate
CID 158388681
3-bromo-5-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 102823670
3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid
CID 102823525
3-bromo-5-methylsulfinylbenzoic acid
CID 143859843
(3-bromo-5-methoxyphenyl)-phenylmethanone
CID 169228126
3-bromo-5-(2-oxopropyl)benzoic acid
CID 130980165

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid?
The IUPAC name of 3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid (CID 102823596) is 3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid?
The canonical SMILES for 3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid is CC(C)(C)Oc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid?
The InChIKey is KJZRIQWQRWBSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-11(2,3)15-9-5-7(10(13)14)4-8(12)6-9/h4-6H,1-3H3,(H,13,14).
What are the key properties of 3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid?
3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid has a molecular weight of 273.13 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid is sourced from PubChem (CID 102823596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).