(2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid

C8H8BrNO3 — CID 138717997

IUPAC(2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid
SMILESC[C@H](Oc1ccc(Br)nc1)C(=O)O
InChIInChI=1S/C8H8BrNO3/c1-5(8(11)12)13-6-2-3-7(9)10-4-6/h2-5H,1H3,(H,11,12)/t5-/m0/s1
InChIKeyUFQCHJRSJPYFJJ-YFKPBYRVSA-N
MW246.06 g/mol
LogP1.70
Rot. Bonds3

About (2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid

(2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid (PubChem CID 138717997) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is (2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid
PubChem CID138717997
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name(2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid
SMILESC[C@H](Oc1ccc(Br)nc1)C(=O)O
InChIInChI=1S/C8H8BrNO3/c1-5(8(11)12)13-6-2-3-7(9)10-4-6/h2-5H,1H3,(H,11,12)/t5-/m0/s1
InChIKeyUFQCHJRSJPYFJJ-YFKPBYRVSA-N
XLogP1.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-bromo-3-pyridinyl)oxy]-N,N-dimethylpropanamide
CID 107396753
2-[(6-bromo-3-pyridinyl)oxy]-N-carbamoylpropanamide
CID 107396697
2-[(6-bromo-3-pyridinyl)oxy]-N-(3-methylbutyl)propanamide
CID 107396677
2-[[6-(methylaminomethyl)-3-pyridinyl]oxy]propanoic acid
CID 79776211
2-pyridin-3-yloxypropanoic acid
CID 22668209
2-(3-bromo-4-methylphenoxy)propanoic acid
CID 131031677
2-[(6-bromo-3-pyridinyl)oxy]propanenitrile
CID 107396751
(2R)-2-(3-bromo-4-methylphenoxy)propanoic acid
CID 130962484
(2S)-2-(3-bromo-4-chlorophenoxy)propanoic acid
CID 138684246
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
2-(4-fluorophenoxy)propanoic acid
CID 3872140
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid (CID 138717997) is (2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid is C[C@H](Oc1ccc(Br)nc1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid?
The InChIKey is UFQCHJRSJPYFJJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-5(8(11)12)13-6-2-3-7(9)10-4-6/h2-5H,1H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid?
(2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid has a molecular weight of 246.06 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid is sourced from PubChem (CID 138717997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).