4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid

C7H11BrO3 — CID 87635423

IUPAC4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid
SMILESCC(CCBr)(C(=O)O)C1CO1
InChIInChI=1S/C7H11BrO3/c1-7(2-3-8,6(9)10)5-4-11-5/h5H,2-4H2,1H3,(H,9,10)
InChIKeyIVWHHSRBMFCOPH-UHFFFAOYSA-N
MW223.07 g/mol
LogP1.26
Rot. Bonds4

About 4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid

4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid (PubChem CID 87635423) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is 4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid.

Molecular Properties

Compound Name4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid
PubChem CID87635423
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Name4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid
SMILESCC(CCBr)(C(=O)O)C1CO1
InChIInChI=1S/C7H11BrO3/c1-7(2-3-8,6(9)10)5-4-11-5/h5H,2-4H2,1H3,(H,9,10)
InChIKeyIVWHHSRBMFCOPH-UHFFFAOYSA-N
XLogP1.26
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid?
The IUPAC name of 4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid (CID 87635423) is 4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid.
What is the SMILES notation for 4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid?
The canonical SMILES for 4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid is CC(CCBr)(C(=O)O)C1CO1.
What is the InChIKey of 4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid?
The InChIKey is IVWHHSRBMFCOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-7(2-3-8,6(9)10)5-4-11-5/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of 4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid?
4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid has a molecular weight of 223.07 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid is sourced from PubChem (CID 87635423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).