2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid

C11H14BrNO4 — CID 171892466

IUPAC2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(C(O)C(O)CCBr)cn1
InChIInChI=1S/C11H14BrNO4/c12-4-3-9(14)11(17)7-1-2-8(13-6-7)5-10(15)16/h1-2,6,9,11,14,17H,3-5H2,(H,15,16)
InChIKeyYPQOSXFZPLZCIM-UHFFFAOYSA-N
MW304.14 g/mol
LogP0.89
Rot. Bonds6

About 2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid

2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid (PubChem CID 171892466) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid
PubChem CID171892466
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(C(O)C(O)CCBr)cn1
InChIInChI=1S/C11H14BrNO4/c12-4-3-9(14)11(17)7-1-2-8(13-6-7)5-10(15)16/h1-2,6,9,11,14,17H,3-5H2,(H,15,16)
InChIKeyYPQOSXFZPLZCIM-UHFFFAOYSA-N
XLogP0.89
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol
CID 171873865
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171892373
4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
CID 171892259
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
CID 171893065
2-(5-acetyl-2-pyridinyl)acetic acid
CID 122715563
2-(5-hydroxysulfanyl-2-pyridinyl)acetic acid
CID 177191989
N-[4-(6-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882499
2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid
CID 171891767

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid (CID 171892466) is 2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid is O=C(O)Cc1ccc(C(O)C(O)CCBr)cn1.
What is the InChIKey of 2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid?
The InChIKey is YPQOSXFZPLZCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c12-4-3-9(14)11(17)7-1-2-8(13-6-7)5-10(15)16/h1-2,6,9,11,14,17H,3-5H2,(H,15,16).
What are the key properties of 2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid?
2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid has a molecular weight of 304.14 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 171892466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).