3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid

C12H18BrNO2 — CID 171538293

IUPAC3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.Cc1cncc(Br)c1
InChIInChI=1S/C6H6BrN.C6H12O2/c1-5-2-6(7)4-8-3-5;1-4-6(2,3)5(7)8/h2-4H,1H3;4H2,1-3H3,(H,7,8)
InChIKeyQZMRUBKOCNQPRI-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.66
Rot. Bonds2

About 3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid

3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid (PubChem CID 171538293) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid
PubChem CID171538293
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.Cc1cncc(Br)c1
InChIInChI=1S/C6H6BrN.C6H12O2/c1-5-2-6(7)4-8-3-5;1-4-6(2,3)5(7)8/h2-4H,1H3;4H2,1-3H3,(H,7,8)
InChIKeyQZMRUBKOCNQPRI-UHFFFAOYSA-N
XLogP3.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid
CID 65248045
1-(5-bromo-3-pyridinyl)ethanone
CID 820423
2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid
CID 104800669
2,2-dimethylbutanoic acid;methane
CID 159782886
3-bromo-5-methylpyridine;methyl formate
CID 174794346
ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate
CID 71742853
2-methyl-2-[(5-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107265722
carbanide;2,2-dimethylbutanoic acid;vanadium
CID 58461761
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622
2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid
CID 104808205
3-[(5-bromo-3-methyl-2-pyridinyl)amino]-2,2-dimethylpropanoic acid
CID 167870567
2-[(5-bromo-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62818897

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid?
The IUPAC name of 3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid (CID 171538293) is 3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid.
What is the SMILES notation for 3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid?
The canonical SMILES for 3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid is CCC(C)(C)C(=O)O.Cc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid?
The InChIKey is QZMRUBKOCNQPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN.C6H12O2/c1-5-2-6(7)4-8-3-5;1-4-6(2,3)5(7)8/h2-4H,1H3;4H2,1-3H3,(H,7,8).
What are the key properties of 3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid?
3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid has a molecular weight of 288.19 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid is sourced from PubChem (CID 171538293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).