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

C8H9BrClNO2 — CID 71758122

IUPAC3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1cncc(Br)c1
InChIInChI=1S/C8H8BrNO2.ClH/c9-7-3-6(4-10-5-7)1-2-8(11)12;/h3-5H,1-2H2,(H,11,12);1H
InChIKeyMDRHFEDLHKOZSS-UHFFFAOYSA-N
MW266.52 g/mol
LogP2.28
Rot. Bonds3

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

3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride (PubChem CID 71758122) has the molecular formula C8H9BrClNO2 and a molecular weight of 266.52 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride
PubChem CID71758122
Molecular FormulaC8H9BrClNO2
Molecular Weight266.52 g/mol
Exact Mass264.95
IUPAC Name3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1cncc(Br)c1
InChIInChI=1S/C8H8BrNO2.ClH/c9-7-3-6(4-10-5-7)1-2-8(11)12;/h3-5H,1-2H2,(H,11,12);1H
InChIKeyMDRHFEDLHKOZSS-UHFFFAOYSA-N
XLogP2.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride?
The IUPAC name of 3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride (CID 71758122) is 3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride is Cl.O=C(O)CCc1cncc(Br)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride?
The InChIKey is MDRHFEDLHKOZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2.ClH/c9-7-3-6(4-10-5-7)1-2-8(11)12;/h3-5H,1-2H2,(H,11,12);1H.
What are the key properties of 3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride?
3-(5-bromo-3-pyridinyl)propanoic acid;hydrochloride has a molecular weight of 266.52 g/mol, XLogP of 2.28, 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;hydrochloride is sourced from PubChem (CID 71758122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).