2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol

C9H12BrNO2 — CID 169081801

IUPAC2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ncc(Br)cc1CO
InChIInChI=1S/C9H12BrNO2/c1-9(2,13)8-6(5-12)3-7(10)4-11-8/h3-4,12-13H,5H2,1-2H3
InChIKeyUYBLJEGOFLEWCD-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.56
Rot. Bonds2

About 2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol

2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol (PubChem CID 169081801) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol
PubChem CID169081801
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ncc(Br)cc1CO
InChIInChI=1S/C9H12BrNO2/c1-9(2,13)8-6(5-12)3-7(10)4-11-8/h3-4,12-13H,5H2,1-2H3
InChIKeyUYBLJEGOFLEWCD-UHFFFAOYSA-N
XLogP1.56
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol (CID 169081801) is 2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol is CC(C)(O)c1ncc(Br)cc1CO.
What is the InChIKey of 2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol?
The InChIKey is UYBLJEGOFLEWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-9(2,13)8-6(5-12)3-7(10)4-11-8/h3-4,12-13H,5H2,1-2H3.
What are the key properties of 2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol?
2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol has a molecular weight of 246.10 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 169081801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).