3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one

C8H10BrNO3 — CID 171859490

IUPAC3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(O)C(O)CBr
InChIInChI=1S/C8H10BrNO3/c9-3-7(12)8(13)5-4-10-2-1-6(5)11/h1-2,4,7-8,12-13H,3H2,(H,10,11)
InChIKeyBUQQCGKRNPDBKZ-UHFFFAOYSA-N
MW248.08 g/mol
LogP0.16
Rot. Bonds3

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

3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one (PubChem CID 171859490) has the molecular formula C8H10BrNO3 and a molecular weight of 248.08 g/mol. Its IUPAC name is 3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one
PubChem CID171859490
Molecular FormulaC8H10BrNO3
Molecular Weight248.08 g/mol
Exact Mass246.98
IUPAC Name3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(O)C(O)CBr
InChIInChI=1S/C8H10BrNO3/c9-3-7(12)8(13)5-4-10-2-1-6(5)11/h1-2,4,7-8,12-13H,3H2,(H,10,11)
InChIKeyBUQQCGKRNPDBKZ-UHFFFAOYSA-N
XLogP0.16
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one?
The IUPAC name of 3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one (CID 171859490) is 3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one is O=c1cc[nH]cc1C(O)C(O)CBr.
What is the InChIKey of 3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one?
The InChIKey is BUQQCGKRNPDBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3/c9-3-7(12)8(13)5-4-10-2-1-6(5)11/h1-2,4,7-8,12-13H,3H2,(H,10,11).
What are the key properties of 3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one?
3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one has a molecular weight of 248.08 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-4-one is sourced from PubChem (CID 171859490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).