3-bromopropanoate

C3H4BrO2- — CID 6993466

IUPAC3-bromopropanoate
SMILESO=C([O-])CCBr
InChIInChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)/p-1
InChIKeyDHXNZYCXMFBMHE-UHFFFAOYSA-M
MW151.97 g/mol
LogP-0.48
Rot. Bonds2

About 3-bromopropanoate

3-bromopropanoate (PubChem CID 6993466) has the molecular formula C3H4BrO2- and a molecular weight of 151.97 g/mol. Its IUPAC name is 3-bromopropanoate.

Molecular Properties

Compound Name3-bromopropanoate
PubChem CID6993466
Molecular FormulaC3H4BrO2-
Molecular Weight151.97 g/mol
Exact Mass150.94
IUPAC Name3-bromopropanoate
SMILESO=C([O-])CCBr
InChIInChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)/p-1
InChIKeyDHXNZYCXMFBMHE-UHFFFAOYSA-M
XLogP-0.48
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.97
LogP ≤ 5-0.48
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

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4-oxoheptanedioate
CID 6995280
bis(butanedioate);osmium(4+)
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sodium 2-bromoacetate
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copper;zinc;bis(butanedioate)
CID 159835693
azanium;lithium;butanedioate
CID 18352245
1,5-dibromopentane-2,3-dione
CID 19839139
tridecanedioate
CID 6994474
cadmium(2+);hexanedioate
CID 19376883
disodium;butanedioate;methanol
CID 160588999
magnesium hexanedioate
CID 24074
bis(antimony(3+));tris(pentanedioate)
CID 19376891

Frequently Asked Questions

What is the IUPAC name of 3-bromopropanoate?
The IUPAC name of 3-bromopropanoate (CID 6993466) is 3-bromopropanoate.
What is the SMILES notation for 3-bromopropanoate?
The canonical SMILES for 3-bromopropanoate is O=C([O-])CCBr.
What is the InChIKey of 3-bromopropanoate?
The InChIKey is DHXNZYCXMFBMHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)/p-1.
What are the key properties of 3-bromopropanoate?
3-bromopropanoate has a molecular weight of 151.97 g/mol, XLogP of -0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropanoate is sourced from PubChem (CID 6993466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).