2-bromo-2-(chloromethyl)butanoic acid

C5H8BrClO2 — CID 87916329

IUPAC2-bromo-2-(chloromethyl)butanoic acid
SMILESCCC(Br)(CCl)C(=O)O
InChIInChI=1S/C5H8BrClO2/c1-2-5(6,3-7)4(8)9/h2-3H2,1H3,(H,8,9)
InChIKeyNMTAIQWLXRMRCI-UHFFFAOYSA-N
MW215.47 g/mol
LogP1.85
Rot. Bonds3

About 2-bromo-2-(chloromethyl)butanoic acid

2-bromo-2-(chloromethyl)butanoic acid (PubChem CID 87916329) has the molecular formula C5H8BrClO2 and a molecular weight of 215.47 g/mol. Its IUPAC name is 2-bromo-2-(chloromethyl)butanoic acid.

Molecular Properties

Compound Name2-bromo-2-(chloromethyl)butanoic acid
PubChem CID87916329
Molecular FormulaC5H8BrClO2
Molecular Weight215.47 g/mol
Exact Mass213.94
IUPAC Name2-bromo-2-(chloromethyl)butanoic acid
SMILESCCC(Br)(CCl)C(=O)O
InChIInChI=1S/C5H8BrClO2/c1-2-5(6,3-7)4(8)9/h2-3H2,1H3,(H,8,9)
InChIKeyNMTAIQWLXRMRCI-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.47
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(chloromethyl)butanoic acid?
The IUPAC name of 2-bromo-2-(chloromethyl)butanoic acid (CID 87916329) is 2-bromo-2-(chloromethyl)butanoic acid.
What is the SMILES notation for 2-bromo-2-(chloromethyl)butanoic acid?
The canonical SMILES for 2-bromo-2-(chloromethyl)butanoic acid is CCC(Br)(CCl)C(=O)O.
What is the InChIKey of 2-bromo-2-(chloromethyl)butanoic acid?
The InChIKey is NMTAIQWLXRMRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrClO2/c1-2-5(6,3-7)4(8)9/h2-3H2,1H3,(H,8,9).
What are the key properties of 2-bromo-2-(chloromethyl)butanoic acid?
2-bromo-2-(chloromethyl)butanoic acid has a molecular weight of 215.47 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(chloromethyl)butanoic acid is sourced from PubChem (CID 87916329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).