5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one

C8H9BrClNO3 — CID 171859747

IUPAC5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(O)C(O)CBr)cc1Cl
InChIInChI=1S/C8H9BrClNO3/c9-2-6(12)7(13)4-1-5(10)8(14)11-3-4/h1,3,6-7,12-13H,2H2,(H,11,14)
InChIKeyXUXOOJDGZGPEIW-UHFFFAOYSA-N
MW282.52 g/mol
LogP0.82
Rot. Bonds3

About 5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one

5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one (PubChem CID 171859747) has the molecular formula C8H9BrClNO3 and a molecular weight of 282.52 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one
PubChem CID171859747
Molecular FormulaC8H9BrClNO3
Molecular Weight282.52 g/mol
Exact Mass280.95
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(O)C(O)CBr)cc1Cl
InChIInChI=1S/C8H9BrClNO3/c9-2-6(12)7(13)4-1-5(10)8(14)11-3-4/h1,3,6-7,12-13H,2H2,(H,11,14)
InChIKeyXUXOOJDGZGPEIW-UHFFFAOYSA-N
XLogP0.82
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 50.82
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 5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one (CID 171859747) is 5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one is O=c1[nH]cc(C(O)C(O)CBr)cc1Cl.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one?
The InChIKey is XUXOOJDGZGPEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNO3/c9-2-6(12)7(13)4-1-5(10)8(14)11-3-4/h1,3,6-7,12-13H,2H2,(H,11,14).
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one?
5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one has a molecular weight of 282.52 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one is sourced from PubChem (CID 171859747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).