3-bromopropanoic acid;methane

C4H9BrO2 — CID 87431131

IUPAC3-bromopropanoic acid;methane
SMILESC.O=C(O)CCBr
InChIInChI=1S/C3H5BrO2.CH4/c4-2-1-3(5)6;/h1-2H2,(H,5,6);1H4
InChIKeyPFGDXIIAGMLCFA-UHFFFAOYSA-N
MW169.02 g/mol
LogP1.49
Rot. Bonds2

About 3-bromopropanoic acid;methane

3-bromopropanoic acid;methane (PubChem CID 87431131) has the molecular formula C4H9BrO2 and a molecular weight of 169.02 g/mol. Its IUPAC name is 3-bromopropanoic acid;methane.

Molecular Properties

Compound Name3-bromopropanoic acid;methane
PubChem CID87431131
Molecular FormulaC4H9BrO2
Molecular Weight169.02 g/mol
Exact Mass167.98
IUPAC Name3-bromopropanoic acid;methane
SMILESC.O=C(O)CCBr
InChIInChI=1S/C3H5BrO2.CH4/c4-2-1-3(5)6;/h1-2H2,(H,5,6);1H4
InChIKeyPFGDXIIAGMLCFA-UHFFFAOYSA-N
XLogP1.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.02
LogP ≤ 51.49
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;hydrobromide
CID 141443464
3-bromopropanoic acid;ethanol
CID 159489892
butanedioic acid;difluoromethane
CID 159584710
bis(butanedioic acid);carbonic acid
CID 159577506
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629
trisodium;butanedioic acid
CID 175698490
azane;butanedioic acid
CID 87070561
6-bromo-4-(2-bromoethyl)hexanoic acid
CID 139990739
butanedioic acid;fluoroform
CID 159416748
5-bromo-6,6-difluorohex-5-enoic acid
CID 57142624
azane;butanedioic acid;dihydrate
CID 141112137

Frequently Asked Questions

What is the IUPAC name of 3-bromopropanoic acid;methane?
The IUPAC name of 3-bromopropanoic acid;methane (CID 87431131) is 3-bromopropanoic acid;methane.
What is the SMILES notation for 3-bromopropanoic acid;methane?
The canonical SMILES for 3-bromopropanoic acid;methane is C.O=C(O)CCBr.
What is the InChIKey of 3-bromopropanoic acid;methane?
The InChIKey is PFGDXIIAGMLCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO2.CH4/c4-2-1-3(5)6;/h1-2H2,(H,5,6);1H4.
What are the key properties of 3-bromopropanoic acid;methane?
3-bromopropanoic acid;methane has a molecular weight of 169.02 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropanoic acid;methane is sourced from PubChem (CID 87431131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).