6-bromo-1-prop-2-ynylpyridin-2-one

C8H6BrNO — CID 15662993

IUPAC6-bromo-1-prop-2-ynylpyridin-2-one
SMILESC#CCn1c(Br)cccc1=O
InChIInChI=1S/C8H6BrNO/c1-2-6-10-7(9)4-3-5-8(10)11/h1,3-5H,6H2
InChIKeyNOABFWRPTIWJNG-UHFFFAOYSA-N
MW212.05 g/mol
LogP1.24
Rot. Bonds1

About 6-bromo-1-prop-2-ynylpyridin-2-one

6-bromo-1-prop-2-ynylpyridin-2-one (PubChem CID 15662993) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 6-bromo-1-prop-2-ynylpyridin-2-one.

Molecular Properties

Compound Name6-bromo-1-prop-2-ynylpyridin-2-one
PubChem CID15662993
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name6-bromo-1-prop-2-ynylpyridin-2-one
SMILESC#CCn1c(Br)cccc1=O
InChIInChI=1S/C8H6BrNO/c1-2-6-10-7(9)4-3-5-8(10)11/h1,3-5H,6H2
InChIKeyNOABFWRPTIWJNG-UHFFFAOYSA-N
XLogP1.24
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-prop-2-ynylpyridin-2-one?
The IUPAC name of 6-bromo-1-prop-2-ynylpyridin-2-one (CID 15662993) is 6-bromo-1-prop-2-ynylpyridin-2-one.
What is the SMILES notation for 6-bromo-1-prop-2-ynylpyridin-2-one?
The canonical SMILES for 6-bromo-1-prop-2-ynylpyridin-2-one is C#CCn1c(Br)cccc1=O.
What is the InChIKey of 6-bromo-1-prop-2-ynylpyridin-2-one?
The InChIKey is NOABFWRPTIWJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c1-2-6-10-7(9)4-3-5-8(10)11/h1,3-5H,6H2.
What are the key properties of 6-bromo-1-prop-2-ynylpyridin-2-one?
6-bromo-1-prop-2-ynylpyridin-2-one has a molecular weight of 212.05 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-prop-2-ynylpyridin-2-one is sourced from PubChem (CID 15662993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).