sodium 2-bromoacetate

C2H2BrNaO2 — CID 23675628

IUPACsodium 2-bromoacetate
SMILESO=C([O-])CBr.[Na+]
InChIInChI=1S/C2H3BrO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1
InChIKeySESSOVUNEZQNBV-UHFFFAOYSA-M
MW160.93 g/mol
LogP-3.86
Rot. Bonds1

About sodium 2-bromoacetate

sodium 2-bromoacetate (PubChem CID 23675628) has the molecular formula C2H2BrNaO2 and a molecular weight of 160.93 g/mol. Its IUPAC name is sodium 2-bromoacetate.

Molecular Properties

Compound Namesodium 2-bromoacetate
PubChem CID23675628
Molecular FormulaC2H2BrNaO2
Molecular Weight160.93 g/mol
Exact Mass159.91
IUPAC Namesodium 2-bromoacetate
SMILESO=C([O-])CBr.[Na+]
InChIInChI=1S/C2H3BrO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1
InChIKeySESSOVUNEZQNBV-UHFFFAOYSA-M
XLogP-3.86
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.93
LogP ≤ 5-3.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trisodium;propanoate
CID 86625665
3-bromopropanoate
CID 6993466
nonasodium;nonaacetate
CID 173443222
sodium;2-bromoacetic acid;hydride
CID 174313027
hexadecasodium;octacarbonate
CID 141056250
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
disodium;2-[carboxylatomethyl(hydroxymethyl)amino]acetate
CID 15217912
4-oxoheptanedioate
CID 6995280
disodium;butanedioate;methanol
CID 160588999
3-bromo-2-oxo(113C)propanoic acid
CID 71309298
3-bromo-2-oxopropanoyl chloride
CID 54361054
potassium;sodium;bis(2-chloroacetate)
CID 157286926

Frequently Asked Questions

What is the IUPAC name of sodium 2-bromoacetate?
The IUPAC name of sodium 2-bromoacetate (CID 23675628) is sodium 2-bromoacetate.
What is the SMILES notation for sodium 2-bromoacetate?
The canonical SMILES for sodium 2-bromoacetate is O=C([O-])CBr.[Na+].
What is the InChIKey of sodium 2-bromoacetate?
The InChIKey is SESSOVUNEZQNBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H3BrO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1.
What are the key properties of sodium 2-bromoacetate?
sodium 2-bromoacetate has a molecular weight of 160.93 g/mol, XLogP of -3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-bromoacetate is sourced from PubChem (CID 23675628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).