ethyl 2-bromoacetate

C4H7BrO2 — CID 10899093

IUPACethyl 2-bromoacetate
SMILESCCO[13C](=O)[13CH2]Br
InChIInChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i3+1,4+1
InChIKeyPQJJJMRNHATNKG-CQDYUVAPSA-N
MW168.99 g/mol
LogP0.94
Rot. Bonds2

About ethyl 2-bromoacetate

ethyl 2-bromoacetate (PubChem CID 10899093) has the molecular formula C4H7BrO2 and a molecular weight of 168.99 g/mol. Its IUPAC name is ethyl 2-bromoacetate.

Molecular Properties

Compound Nameethyl 2-bromoacetate
PubChem CID10899093
Molecular FormulaC4H7BrO2
Molecular Weight168.99 g/mol
Exact Mass167.97
IUPAC Nameethyl 2-bromoacetate
SMILESCCO[13C](=O)[13CH2]Br
InChIInChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i3+1,4+1
InChIKeyPQJJJMRNHATNKG-CQDYUVAPSA-N
XLogP0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.99
LogP ≤ 50.94
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 ethyl 2-bromoacetate?
The IUPAC name of ethyl 2-bromoacetate (CID 10899093) is ethyl 2-bromoacetate.
What is the SMILES notation for ethyl 2-bromoacetate?
The canonical SMILES for ethyl 2-bromoacetate is CCO[13C](=O)[13CH2]Br.
What is the InChIKey of ethyl 2-bromoacetate?
The InChIKey is PQJJJMRNHATNKG-CQDYUVAPSA-N. The full InChI is InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i3+1,4+1.
What are the key properties of ethyl 2-bromoacetate?
ethyl 2-bromoacetate has a molecular weight of 168.99 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromoacetate is sourced from PubChem (CID 10899093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).