2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid

C12H16BrNO3 — CID 87234975

IUPAC2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid
SMILESCc1ccc(OC(C(=O)O)C(C)(C)C)c(Br)n1
InChIInChI=1S/C12H16BrNO3/c1-7-5-6-8(10(13)14-7)17-9(11(15)16)12(2,3)4/h5-6,9H,1-4H3,(H,15,16)
InChIKeyWARQBHKTTTXVPY-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.03
Rot. Bonds3

About 2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid

2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid (PubChem CID 87234975) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid
PubChem CID87234975
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid
SMILESCc1ccc(OC(C(=O)O)C(C)(C)C)c(Br)n1
InChIInChI=1S/C12H16BrNO3/c1-7-5-6-8(10(13)14-7)17-9(11(15)16)12(2,3)4/h5-6,9H,1-4H3,(H,15,16)
InChIKeyWARQBHKTTTXVPY-UHFFFAOYSA-N
XLogP3.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid (CID 87234975) is 2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid is Cc1ccc(OC(C(=O)O)C(C)(C)C)c(Br)n1.
What is the InChIKey of 2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid?
The InChIKey is WARQBHKTTTXVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7-5-6-8(10(13)14-7)17-9(11(15)16)12(2,3)4/h5-6,9H,1-4H3,(H,15,16).
What are the key properties of 2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid?
2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid has a molecular weight of 302.17 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87234975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).