3-(2-bromoacetyl)-1H-pyridin-2-one

C7H6BrNO2 — CID 45081162

IUPAC3-(2-bromoacetyl)-1H-pyridin-2-one
SMILESO=C(CBr)c1ccc[nH]c1=O
InChIInChI=1S/C7H6BrNO2/c8-4-6(10)5-2-1-3-9-7(5)11/h1-3H,4H2,(H,9,11)
InChIKeyDAAKHIPOICBEDV-UHFFFAOYSA-N
MW216.03 g/mol
LogP0.95
Rot. Bonds2

About 3-(2-bromoacetyl)-1H-pyridin-2-one

3-(2-bromoacetyl)-1H-pyridin-2-one (PubChem CID 45081162) has the molecular formula C7H6BrNO2 and a molecular weight of 216.03 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(2-bromoacetyl)-1H-pyridin-2-one
PubChem CID45081162
Molecular FormulaC7H6BrNO2
Molecular Weight216.03 g/mol
Exact Mass214.96
IUPAC Name3-(2-bromoacetyl)-1H-pyridin-2-one
SMILESO=C(CBr)c1ccc[nH]c1=O
InChIInChI=1S/C7H6BrNO2/c8-4-6(10)5-2-1-3-9-7(5)11/h1-3H,4H2,(H,9,11)
InChIKeyDAAKHIPOICBEDV-UHFFFAOYSA-N
XLogP0.95
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-bromoacetyl)-1H-pyridin-2-one?
The IUPAC name of 3-(2-bromoacetyl)-1H-pyridin-2-one (CID 45081162) is 3-(2-bromoacetyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(2-bromoacetyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(2-bromoacetyl)-1H-pyridin-2-one is O=C(CBr)c1ccc[nH]c1=O.
What is the InChIKey of 3-(2-bromoacetyl)-1H-pyridin-2-one?
The InChIKey is DAAKHIPOICBEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2/c8-4-6(10)5-2-1-3-9-7(5)11/h1-3H,4H2,(H,9,11).
What are the key properties of 3-(2-bromoacetyl)-1H-pyridin-2-one?
3-(2-bromoacetyl)-1H-pyridin-2-one has a molecular weight of 216.03 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-1H-pyridin-2-one is sourced from PubChem (CID 45081162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).