propan-2-yl 2,2-dibromoacetate

C5H8Br2O2 — CID 6432830

IUPACpropan-2-yl 2,2-dibromoacetate
SMILESCC(C)OC(=O)C(Br)Br
InChIInChI=1S/C5H8Br2O2/c1-3(2)9-5(8)4(6)7/h3-4H,1-2H3
InChIKeyVIGRSXFVWKMQLH-UHFFFAOYSA-N
MW259.92 g/mol
LogP2.05
Rot. Bonds2

About propan-2-yl 2,2-dibromoacetate

propan-2-yl 2,2-dibromoacetate (PubChem CID 6432830) has the molecular formula C5H8Br2O2 and a molecular weight of 259.92 g/mol. Its IUPAC name is propan-2-yl 2,2-dibromoacetate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dibromoacetate
PubChem CID6432830
Molecular FormulaC5H8Br2O2
Molecular Weight259.92 g/mol
Exact Mass257.89
IUPAC Namepropan-2-yl 2,2-dibromoacetate
SMILESCC(C)OC(=O)C(Br)Br
InChIInChI=1S/C5H8Br2O2/c1-3(2)9-5(8)4(6)7/h3-4H,1-2H3
InChIKeyVIGRSXFVWKMQLH-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.92
LogP ≤ 52.05
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-dibromoacetate?
The IUPAC name of propan-2-yl 2,2-dibromoacetate (CID 6432830) is propan-2-yl 2,2-dibromoacetate.
What is the SMILES notation for propan-2-yl 2,2-dibromoacetate?
The canonical SMILES for propan-2-yl 2,2-dibromoacetate is CC(C)OC(=O)C(Br)Br.
What is the InChIKey of propan-2-yl 2,2-dibromoacetate?
The InChIKey is VIGRSXFVWKMQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Br2O2/c1-3(2)9-5(8)4(6)7/h3-4H,1-2H3.
What are the key properties of propan-2-yl 2,2-dibromoacetate?
propan-2-yl 2,2-dibromoacetate has a molecular weight of 259.92 g/mol, XLogP of 2.05, 2 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-dibromoacetate is sourced from PubChem (CID 6432830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).