3-bromopropanoic acid;hydrobromide

C3H6Br2O2 — CID 141443464

IUPAC3-bromopropanoic acid;hydrobromide
SMILESBr.O=C(O)CCBr
InChIInChI=1S/C3H5BrO2.BrH/c4-2-1-3(5)6;/h1-2H2,(H,5,6);1H
InChIKeyOSXKJCGLHSASHA-UHFFFAOYSA-N
MW233.89 g/mol
LogP1.43
Rot. Bonds2

About 3-bromopropanoic acid;hydrobromide

3-bromopropanoic acid;hydrobromide (PubChem CID 141443464) has the molecular formula C3H6Br2O2 and a molecular weight of 233.89 g/mol. Its IUPAC name is 3-bromopropanoic acid;hydrobromide.

Molecular Properties

Compound Name3-bromopropanoic acid;hydrobromide
PubChem CID141443464
Molecular FormulaC3H6Br2O2
Molecular Weight233.89 g/mol
Exact Mass231.87
IUPAC Name3-bromopropanoic acid;hydrobromide
SMILESBr.O=C(O)CCBr
InChIInChI=1S/C3H5BrO2.BrH/c4-2-1-3(5)6;/h1-2H2,(H,5,6);1H
InChIKeyOSXKJCGLHSASHA-UHFFFAOYSA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.89
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromopropanoic acid;methane
CID 87431131
3-bromopropanoic acid;ethanol
CID 159489892
butanedioic acid;difluoromethane
CID 159584710
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
6-bromo-4-(2-bromoethyl)hexanoic acid
CID 139990739
butanedioic acid;fluoroform
CID 159416748
azane;butanedioic acid;dihydrate
CID 141112137
butanedioic acid;ethene
CID 87532899

Frequently Asked Questions

What is the IUPAC name of 3-bromopropanoic acid;hydrobromide?
The IUPAC name of 3-bromopropanoic acid;hydrobromide (CID 141443464) is 3-bromopropanoic acid;hydrobromide.
What is the SMILES notation for 3-bromopropanoic acid;hydrobromide?
The canonical SMILES for 3-bromopropanoic acid;hydrobromide is Br.O=C(O)CCBr.
What is the InChIKey of 3-bromopropanoic acid;hydrobromide?
The InChIKey is OSXKJCGLHSASHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO2.BrH/c4-2-1-3(5)6;/h1-2H2,(H,5,6);1H.
What are the key properties of 3-bromopropanoic acid;hydrobromide?
3-bromopropanoic acid;hydrobromide has a molecular weight of 233.89 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropanoic acid;hydrobromide is sourced from PubChem (CID 141443464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).