2-methylprop-2-enyl 2-bromoacetate

C6H9BrO2 — CID 13459382

IUPAC2-methylprop-2-enyl 2-bromoacetate
SMILESC=C(C)COC(=O)CBr
InChIInChI=1S/C6H9BrO2/c1-5(2)4-9-6(8)3-7/h1,3-4H2,2H3
InChIKeyPGBHGZGDYWYXQM-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.50
Rot. Bonds3

About 2-methylprop-2-enyl 2-bromoacetate

2-methylprop-2-enyl 2-bromoacetate (PubChem CID 13459382) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is 2-methylprop-2-enyl 2-bromoacetate.

Molecular Properties

Compound Name2-methylprop-2-enyl 2-bromoacetate
PubChem CID13459382
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name2-methylprop-2-enyl 2-bromoacetate
SMILESC=C(C)COC(=O)CBr
InChIInChI=1S/C6H9BrO2/c1-5(2)4-9-6(8)3-7/h1,3-4H2,2H3
InChIKeyPGBHGZGDYWYXQM-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 2-bromoacetate?
The IUPAC name of 2-methylprop-2-enyl 2-bromoacetate (CID 13459382) is 2-methylprop-2-enyl 2-bromoacetate.
What is the SMILES notation for 2-methylprop-2-enyl 2-bromoacetate?
The canonical SMILES for 2-methylprop-2-enyl 2-bromoacetate is C=C(C)COC(=O)CBr.
What is the InChIKey of 2-methylprop-2-enyl 2-bromoacetate?
The InChIKey is PGBHGZGDYWYXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-5(2)4-9-6(8)3-7/h1,3-4H2,2H3.
What are the key properties of 2-methylprop-2-enyl 2-bromoacetate?
2-methylprop-2-enyl 2-bromoacetate has a molecular weight of 193.04 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 2-bromoacetate is sourced from PubChem (CID 13459382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).