methyl 2-bromoacetate

C3H5BrO2 — CID 10487067

IUPACmethyl 2-bromoacetate
SMILESCOC(=O)[13CH2]Br
InChIInChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3/i2+1
InChIKeyYDCHPLOFQATIDS-VQEHIDDOSA-N
MW153.97 g/mol
LogP0.55
Rot. Bonds1

About methyl 2-bromoacetate

methyl 2-bromoacetate (PubChem CID 10487067) has the molecular formula C3H5BrO2 and a molecular weight of 153.97 g/mol. Its IUPAC name is methyl 2-bromoacetate.

Molecular Properties

Compound Namemethyl 2-bromoacetate
PubChem CID10487067
Molecular FormulaC3H5BrO2
Molecular Weight153.97 g/mol
Exact Mass152.95
IUPAC Namemethyl 2-bromoacetate
SMILESCOC(=O)[13CH2]Br
InChIInChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3/i2+1
InChIKeyYDCHPLOFQATIDS-VQEHIDDOSA-N
XLogP0.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.97
LogP ≤ 50.55
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 methyl 2-bromoacetate?
The IUPAC name of methyl 2-bromoacetate (CID 10487067) is methyl 2-bromoacetate.
What is the SMILES notation for methyl 2-bromoacetate?
The canonical SMILES for methyl 2-bromoacetate is COC(=O)[13CH2]Br.
What is the InChIKey of methyl 2-bromoacetate?
The InChIKey is YDCHPLOFQATIDS-VQEHIDDOSA-N. The full InChI is InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3/i2+1.
What are the key properties of methyl 2-bromoacetate?
methyl 2-bromoacetate has a molecular weight of 153.97 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromoacetate is sourced from PubChem (CID 10487067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).