3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium

C8H11BrNO2+ — CID 165373918

IUPAC3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium
SMILESCC(C)Oc1cc(Br)c[n+](O)c1
InChIInChI=1S/C8H11BrNO2/c1-6(2)12-8-3-7(9)4-10(11)5-8/h3-6,11H,1-2H3/q+1
InChIKeyHPQHLRJDGPPQIV-UHFFFAOYSA-N
MW233.09 g/mol
LogP1.76
Rot. Bonds2

About 3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium

3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium (PubChem CID 165373918) has the molecular formula C8H11BrNO2+ and a molecular weight of 233.09 g/mol. Its IUPAC name is 3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium.

Molecular Properties

Compound Name3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium
PubChem CID165373918
Molecular FormulaC8H11BrNO2+
Molecular Weight233.09 g/mol
Exact Mass232.00
IUPAC Name3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium
SMILESCC(C)Oc1cc(Br)c[n+](O)c1
InChIInChI=1S/C8H11BrNO2/c1-6(2)12-8-3-7(9)4-10(11)5-8/h3-6,11H,1-2H3/q+1
InChIKeyHPQHLRJDGPPQIV-UHFFFAOYSA-N
XLogP1.76
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate
CID 156693438
1,3-dibromo-5-propan-2-yloxybenzene
CID 50998234
1-bromo-3-ethenyl-5-propan-2-yloxybenzene
CID 156599987
1-bromo-4-(4-propan-2-yloxyphenyl)sulfanylbenzene
CID 137385958
N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine
CID 166983057
3-bromo-5-propan-2-yloxypyridine;5-propan-2-yloxypyridin-3-amine
CID 158462322
2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid
CID 119209283
dipotassium;2-bromopropane;3,5-dibromophenol;1,3-dibromo-5-propan-2-yloxybenzene;hydride;oxido formate
CID 158707537
N-(3-bromo-5-propan-2-yloxyphenyl)-2-(methylamino)acetamide
CID 119819617
2-bromo-1-propan-2-yl-4-propan-2-yloxybenzene
CID 130848311
2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid
CID 119223842
1-ethynyl-3-methyl-5-propan-2-yloxybenzene
CID 154827673

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium?
The IUPAC name of 3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium (CID 165373918) is 3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium.
What is the SMILES notation for 3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium?
The canonical SMILES for 3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium is CC(C)Oc1cc(Br)c[n+](O)c1.
What is the InChIKey of 3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium?
The InChIKey is HPQHLRJDGPPQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrNO2/c1-6(2)12-8-3-7(9)4-10(11)5-8/h3-6,11H,1-2H3/q+1.
What are the key properties of 3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium?
3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium has a molecular weight of 233.09 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium is sourced from PubChem (CID 165373918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).