3-bromopropanoic acid;ethanol

C5H11BrO3 — CID 159489892

IUPAC3-bromopropanoic acid;ethanol
SMILESCCO.O=C(O)CCBr
InChIInChI=1S/C3H5BrO2.C2H6O/c4-2-1-3(5)6;1-2-3/h1-2H2,(H,5,6);3H,2H2,1H3
InChIKeyLYAZXPXUSOKGKF-UHFFFAOYSA-N
MW199.04 g/mol
LogP0.85
Rot. Bonds2

About 3-bromopropanoic acid;ethanol

3-bromopropanoic acid;ethanol (PubChem CID 159489892) has the molecular formula C5H11BrO3 and a molecular weight of 199.04 g/mol. Its IUPAC name is 3-bromopropanoic acid;ethanol.

Molecular Properties

Compound Name3-bromopropanoic acid;ethanol
PubChem CID159489892
Molecular FormulaC5H11BrO3
Molecular Weight199.04 g/mol
Exact Mass197.99
IUPAC Name3-bromopropanoic acid;ethanol
SMILESCCO.O=C(O)CCBr
InChIInChI=1S/C3H5BrO2.C2H6O/c4-2-1-3(5)6;1-2-3/h1-2H2,(H,5,6);3H,2H2,1H3
InChIKeyLYAZXPXUSOKGKF-UHFFFAOYSA-N
XLogP0.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.04
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromopropanoic acid;hydrobromide
CID 141443464
3-bromopropanoic acid;methane
CID 87431131
azane;butanedioic acid;ethanol
CID 87975822
butanedioic acid;ethanol;2-oxopropanoic acid
CID 159309447
butane;butanedioic acid
CID 158477539
butane;3-hydroxypropanoic acid
CID 87992662
ethane;pentanoic acid
CID 142198531
azane;carbonic acid;ethanol
CID 173096974
ethanol;oxalic acid
CID 172820699
ethanol;bis(octadecanoic acid);titanium
CID 160613538
ethanol;manganese;octadecanoic acid
CID 175375560
ethanol;octadecanoic acid;zirconium
CID 158025559

Frequently Asked Questions

What is the IUPAC name of 3-bromopropanoic acid;ethanol?
The IUPAC name of 3-bromopropanoic acid;ethanol (CID 159489892) is 3-bromopropanoic acid;ethanol.
What is the SMILES notation for 3-bromopropanoic acid;ethanol?
The canonical SMILES for 3-bromopropanoic acid;ethanol is CCO.O=C(O)CCBr.
What is the InChIKey of 3-bromopropanoic acid;ethanol?
The InChIKey is LYAZXPXUSOKGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO2.C2H6O/c4-2-1-3(5)6;1-2-3/h1-2H2,(H,5,6);3H,2H2,1H3.
What are the key properties of 3-bromopropanoic acid;ethanol?
3-bromopropanoic acid;ethanol has a molecular weight of 199.04 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropanoic acid;ethanol is sourced from PubChem (CID 159489892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).