3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one

C8H9BrClNO2 — CID 114760414

IUPAC3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one
SMILESO=c1c(Br)cccn1CC(O)CCl
InChIInChI=1S/C8H9BrClNO2/c9-7-2-1-3-11(8(7)13)5-6(12)4-10/h1-3,6,12H,4-5H2
InChIKeyWPVNVYCWXGQPLQ-UHFFFAOYSA-N
MW266.52 g/mol
LogP1.21
Rot. Bonds3

About 3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one

3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one (PubChem CID 114760414) has the molecular formula C8H9BrClNO2 and a molecular weight of 266.52 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one
PubChem CID114760414
Molecular FormulaC8H9BrClNO2
Molecular Weight266.52 g/mol
Exact Mass264.95
IUPAC Name3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one
SMILESO=c1c(Br)cccn1CC(O)CCl
InChIInChI=1S/C8H9BrClNO2/c9-7-2-1-3-11(8(7)13)5-6(12)4-10/h1-3,6,12H,4-5H2
InChIKeyWPVNVYCWXGQPLQ-UHFFFAOYSA-N
XLogP1.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.52
LogP ≤ 51.21
H-Bond Donors ≤ 51
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-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one?
The IUPAC name of 3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one (CID 114760414) is 3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one?
The canonical SMILES for 3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one is O=c1c(Br)cccn1CC(O)CCl.
What is the InChIKey of 3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one?
The InChIKey is WPVNVYCWXGQPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNO2/c9-7-2-1-3-11(8(7)13)5-6(12)4-10/h1-3,6,12H,4-5H2.
What are the key properties of 3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one?
3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one has a molecular weight of 266.52 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one is sourced from PubChem (CID 114760414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).