2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one

C6H6BrNO2 — CID 119021827

IUPAC2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]c(Br)c1CO
InChIInChI=1S/C6H6BrNO2/c7-6-4(3-9)5(10)1-2-8-6/h1-2,9H,3H2,(H,8,10)
InChIKeyJUPQMDNOXNQCMW-UHFFFAOYSA-N
MW204.02 g/mol
LogP0.63
Rot. Bonds1

About 2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one

2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one (PubChem CID 119021827) has the molecular formula C6H6BrNO2 and a molecular weight of 204.02 g/mol. Its IUPAC name is 2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one
PubChem CID119021827
Molecular FormulaC6H6BrNO2
Molecular Weight204.02 g/mol
Exact Mass202.96
IUPAC Name2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]c(Br)c1CO
InChIInChI=1S/C6H6BrNO2/c7-6-4(3-9)5(10)1-2-8-6/h1-2,9H,3H2,(H,8,10)
InChIKeyJUPQMDNOXNQCMW-UHFFFAOYSA-N
XLogP0.63
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.02
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 130969165
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CID 10630483
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CID 72213144
CID 72213144
CID 161199727
CID 161199727
CID 44119442
CID 44119442
CID 119011819
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CID 119021698
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CID 122129805
CID 122129805
CID 133059254
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one?
The IUPAC name of 2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one (CID 119021827) is 2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one is O=c1cc[nH]c(Br)c1CO.
What is the InChIKey of 2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one?
The InChIKey is JUPQMDNOXNQCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2/c7-6-4(3-9)5(10)1-2-8-6/h1-2,9H,3H2,(H,8,10).
What are the key properties of 2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one?
2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one has a molecular weight of 204.02 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(hydroxymethyl)-1H-pyridin-4-one is sourced from PubChem (CID 119021827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).