5-bromo-3-ethynylpyran-2-one

C7H3BrO2 — CID 101211798

IUPAC5-bromo-3-ethynylpyran-2-one
SMILESC#Cc1cc(Br)coc1=O
InChIInChI=1S/C7H3BrO2/c1-2-5-3-6(8)4-10-7(5)9/h1,3-4H
InChIKeyLMRLARDNCIDJQQ-UHFFFAOYSA-N
MW199.00 g/mol
LogP1.38
Rot. Bonds

About 5-bromo-3-ethynylpyran-2-one

5-bromo-3-ethynylpyran-2-one (PubChem CID 101211798) has the molecular formula C7H3BrO2 and a molecular weight of 199.00 g/mol. Its IUPAC name is 5-bromo-3-ethynylpyran-2-one.

Molecular Properties

Compound Name5-bromo-3-ethynylpyran-2-one
PubChem CID101211798
Molecular FormulaC7H3BrO2
Molecular Weight199.00 g/mol
Exact Mass197.93
IUPAC Name5-bromo-3-ethynylpyran-2-one
SMILESC#Cc1cc(Br)coc1=O
InChIInChI=1S/C7H3BrO2/c1-2-5-3-6(8)4-10-7(5)9/h1,3-4H
InChIKeyLMRLARDNCIDJQQ-UHFFFAOYSA-N
XLogP1.38
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.00
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethynylpyran-2-one?
The IUPAC name of 5-bromo-3-ethynylpyran-2-one (CID 101211798) is 5-bromo-3-ethynylpyran-2-one.
What is the SMILES notation for 5-bromo-3-ethynylpyran-2-one?
The canonical SMILES for 5-bromo-3-ethynylpyran-2-one is C#Cc1cc(Br)coc1=O.
What is the InChIKey of 5-bromo-3-ethynylpyran-2-one?
The InChIKey is LMRLARDNCIDJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrO2/c1-2-5-3-6(8)4-10-7(5)9/h1,3-4H.
What are the key properties of 5-bromo-3-ethynylpyran-2-one?
5-bromo-3-ethynylpyran-2-one has a molecular weight of 199.00 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethynylpyran-2-one is sourced from PubChem (CID 101211798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).