4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid

C11H14BrNO3 — CID 65248045

IUPAC4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-11(2,10(14)15)3-4-16-9-5-8(12)6-13-7-9/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyBBSXOBXLJMTRSU-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.72
Rot. Bonds5

About 4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid

4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid (PubChem CID 65248045) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid
PubChem CID65248045
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-11(2,10(14)15)3-4-16-9-5-8(12)6-13-7-9/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyBBSXOBXLJMTRSU-UHFFFAOYSA-N
XLogP2.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutan-1-amine
CID 65249343
6-[(5-bromo-3-pyridinyl)oxy]-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711855
5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile
CID 65255798
4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
CID 65248321
3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate
CID 142256055
3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid
CID 171538293
2-[(5-bromo-3-pyridinyl)oxy]ethanamine;hydrochloride
CID 67097508
2,2-dimethyl-4-naphthalen-2-yloxybutanoic acid
CID 65248421
1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid
CID 69181251
(2S)-1-[(5-bromo-3-pyridinyl)oxy]propan-2-ol
CID 106933139
(2R)-1-[(5-bromo-3-pyridinyl)oxy]propan-2-ol
CID 106933138
3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid
CID 102765543

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid (CID 65248045) is 4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid is CC(C)(CCOc1cncc(Br)c1)C(=O)O.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid?
The InChIKey is BBSXOBXLJMTRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-11(2,10(14)15)3-4-16-9-5-8(12)6-13-7-9/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid?
4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65248045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).