3-(6-bromo-3-pyridinyl)propanoic acid

C8H8BrNO2 — CID 73012596

IUPAC3-(6-bromo-3-pyridinyl)propanoic acid
SMILESO=C(O)CCc1ccc(Br)nc1
InChIInChI=1S/C8H8BrNO2/c9-7-3-1-6(5-10-7)2-4-8(11)12/h1,3,5H,2,4H2,(H,11,12)
InChIKeyVNZWQWJMCMQTJL-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.86
Rot. Bonds3

About 3-(6-bromo-3-pyridinyl)propanoic acid

3-(6-bromo-3-pyridinyl)propanoic acid (PubChem CID 73012596) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 3-(6-bromo-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-3-pyridinyl)propanoic acid
PubChem CID73012596
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name3-(6-bromo-3-pyridinyl)propanoic acid
SMILESO=C(O)CCc1ccc(Br)nc1
InChIInChI=1S/C8H8BrNO2/c9-7-3-1-6(5-10-7)2-4-8(11)12/h1,3,5H,2,4H2,(H,11,12)
InChIKeyVNZWQWJMCMQTJL-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Isbogrel
CID 5284442
3-(Pyridin-4-yl)propanoic acid
CID 233243
3-(Pyridin-3-yl)propanoic acid
CID 259624
3-Pyridinebutanoic acid
CID 114
3-(3-Pyridyl)alanine
CID 152953
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
Sulcatin
CID 10329907
3-[4-(Pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882186
CID 12904539
CID 12904539
8-Phenyl-8-pyridin-3-yl-oct-7-enoic acid
CID 13417259
(E)-8-phenyl-8-pyridin-3-yloct-7-enoic acid
CID 13417260
12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid
CID 13417266

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-pyridinyl)propanoic acid?
The IUPAC name of 3-(6-bromo-3-pyridinyl)propanoic acid (CID 73012596) is 3-(6-bromo-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-(6-bromo-3-pyridinyl)propanoic acid is O=C(O)CCc1ccc(Br)nc1.
What is the InChIKey of 3-(6-bromo-3-pyridinyl)propanoic acid?
The InChIKey is VNZWQWJMCMQTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c9-7-3-1-6(5-10-7)2-4-8(11)12/h1,3,5H,2,4H2,(H,11,12).
What are the key properties of 3-(6-bromo-3-pyridinyl)propanoic acid?
3-(6-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-(6-bromo-3-pyridinyl)propanoic acid is sourced from PubChem (CID 73012596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).