3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one

C12H14BrNO3 — CID 77230284

IUPAC3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one
SMILESCCC(=O)c1cc(C(=O)CBr)c(=O)[nH]c1CC
InChIInChI=1S/C12H14BrNO3/c1-3-9-7(10(15)4-2)5-8(11(16)6-13)12(17)14-9/h5H,3-4,6H2,1-2H3,(H,14,17)
InChIKeyPDKGQGIRHHDWBA-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.11
Rot. Bonds5

About 3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one

3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one (PubChem CID 77230284) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one
PubChem CID77230284
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one
SMILESCCC(=O)c1cc(C(=O)CBr)c(=O)[nH]c1CC
InChIInChI=1S/C12H14BrNO3/c1-3-9-7(10(15)4-2)5-8(11(16)6-13)12(17)14-9/h5H,3-4,6H2,1-2H3,(H,14,17)
InChIKeyPDKGQGIRHHDWBA-UHFFFAOYSA-N
XLogP2.11
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.11
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-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one?
The IUPAC name of 3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one (CID 77230284) is 3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one.
What is the SMILES notation for 3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one?
The canonical SMILES for 3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one is CCC(=O)c1cc(C(=O)CBr)c(=O)[nH]c1CC.
What is the InChIKey of 3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one?
The InChIKey is PDKGQGIRHHDWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-9-7(10(15)4-2)5-8(11(16)6-13)12(17)14-9/h5H,3-4,6H2,1-2H3,(H,14,17).
What are the key properties of 3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one?
3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one has a molecular weight of 300.15 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-6-ethyl-5-propanoyl-1H-pyridin-2-one is sourced from PubChem (CID 77230284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).