propan-2-yl 2,2,2-tribromoacetate

C5H7Br3O2 — CID 6432844

IUPACpropan-2-yl 2,2,2-tribromoacetate
SMILESCC(C)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C5H7Br3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
InChIKeyCBISLYVFYBAQAD-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.78
Rot. Bonds1

About propan-2-yl 2,2,2-tribromoacetate

propan-2-yl 2,2,2-tribromoacetate (PubChem CID 6432844) has the molecular formula C5H7Br3O2 and a molecular weight of 338.82 g/mol. Its IUPAC name is propan-2-yl 2,2,2-tribromoacetate.

Molecular Properties

Compound Namepropan-2-yl 2,2,2-tribromoacetate
PubChem CID6432844
Molecular FormulaC5H7Br3O2
Molecular Weight338.82 g/mol
Exact Mass335.80
IUPAC Namepropan-2-yl 2,2,2-tribromoacetate
SMILESCC(C)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C5H7Br3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
InChIKeyCBISLYVFYBAQAD-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.78
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 propan-2-yl 2,2,2-tribromoacetate?
The IUPAC name of propan-2-yl 2,2,2-tribromoacetate (CID 6432844) is propan-2-yl 2,2,2-tribromoacetate.
What is the SMILES notation for propan-2-yl 2,2,2-tribromoacetate?
The canonical SMILES for propan-2-yl 2,2,2-tribromoacetate is CC(C)OC(=O)C(Br)(Br)Br.
What is the InChIKey of propan-2-yl 2,2,2-tribromoacetate?
The InChIKey is CBISLYVFYBAQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Br3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3.
What are the key properties of propan-2-yl 2,2,2-tribromoacetate?
propan-2-yl 2,2,2-tribromoacetate has a molecular weight of 338.82 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2,2-tribromoacetate is sourced from PubChem (CID 6432844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).