3-(5-bromo-3-pyridinyl)propanoic acid

C8H8BrNO2 — CID 45158840

IUPAC3-(5-bromo-3-pyridinyl)propanoic acid
SMILESO=C(O)CCc1cncc(Br)c1
InChIInChI=1S/C8H8BrNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h3-5H,1-2H2,(H,11,12)
InChIKeyMZIRJKCDGHPTMM-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.86
Rot. Bonds3

About 3-(5-bromo-3-pyridinyl)propanoic acid

3-(5-bromo-3-pyridinyl)propanoic acid (PubChem CID 45158840) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)propanoic acid
PubChem CID45158840
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name3-(5-bromo-3-pyridinyl)propanoic acid
SMILESO=C(O)CCc1cncc(Br)c1
InChIInChI=1S/C8H8BrNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h3-5H,1-2H2,(H,11,12)
InChIKeyMZIRJKCDGHPTMM-UHFFFAOYSA-N
XLogP1.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)propanoic acid?
The IUPAC name of 3-(5-bromo-3-pyridinyl)propanoic acid (CID 45158840) is 3-(5-bromo-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)propanoic acid is O=C(O)CCc1cncc(Br)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)propanoic acid?
The InChIKey is MZIRJKCDGHPTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h3-5H,1-2H2,(H,11,12).
What are the key properties of 3-(5-bromo-3-pyridinyl)propanoic acid?
3-(5-bromo-3-pyridinyl)propanoic acid has a molecular weight of 230.06 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)propanoic acid is sourced from PubChem (CID 45158840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).