2-methylpropyl 2-bromoacetate

C6H11BrO2 — CID 521906

IUPAC2-methylpropyl 2-bromoacetate
SMILESCC(C)COC(=O)CBr
InChIInChI=1S/C6H11BrO2/c1-5(2)4-9-6(8)3-7/h5H,3-4H2,1-2H3
InChIKeyUOUQDZFAJUNYQQ-UHFFFAOYSA-N
MW195.06 g/mol
LogP1.58
Rot. Bonds3

About 2-methylpropyl 2-bromoacetate

2-methylpropyl 2-bromoacetate (PubChem CID 521906) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is 2-methylpropyl 2-bromoacetate.

Molecular Properties

Compound Name2-methylpropyl 2-bromoacetate
PubChem CID521906
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Name2-methylpropyl 2-bromoacetate
SMILESCC(C)COC(=O)CBr
InChIInChI=1S/C6H11BrO2/c1-5(2)4-9-6(8)3-7/h5H,3-4H2,1-2H3
InChIKeyUOUQDZFAJUNYQQ-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylpropyl 2-bromoacetate?
The IUPAC name of 2-methylpropyl 2-bromoacetate (CID 521906) is 2-methylpropyl 2-bromoacetate.
What is the SMILES notation for 2-methylpropyl 2-bromoacetate?
The canonical SMILES for 2-methylpropyl 2-bromoacetate is CC(C)COC(=O)CBr.
What is the InChIKey of 2-methylpropyl 2-bromoacetate?
The InChIKey is UOUQDZFAJUNYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2/c1-5(2)4-9-6(8)3-7/h5H,3-4H2,1-2H3.
What are the key properties of 2-methylpropyl 2-bromoacetate?
2-methylpropyl 2-bromoacetate has a molecular weight of 195.06 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-bromoacetate is sourced from PubChem (CID 521906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).