4-bromo-5-ethyl-2,3-dihydropyran-6-one

C7H9BrO2 — CID 11816565

IUPAC4-bromo-5-ethyl-2,3-dihydropyran-6-one
SMILESCCC1=C(Br)CCOC1=O
InChIInChI=1S/C7H9BrO2/c1-2-5-6(8)3-4-10-7(5)9/h2-4H2,1H3
InChIKeyACDZZUJOFGYJEL-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.99
Rot. Bonds1

About 4-bromo-5-ethyl-2,3-dihydropyran-6-one

4-bromo-5-ethyl-2,3-dihydropyran-6-one (PubChem CID 11816565) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is 4-bromo-5-ethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-bromo-5-ethyl-2,3-dihydropyran-6-one
PubChem CID11816565
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name4-bromo-5-ethyl-2,3-dihydropyran-6-one
SMILESCCC1=C(Br)CCOC1=O
InChIInChI=1S/C7H9BrO2/c1-2-5-6(8)3-4-10-7(5)9/h2-4H2,1H3
InChIKeyACDZZUJOFGYJEL-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-2,3-dihydropyran-6-one?
The IUPAC name of 4-bromo-5-ethyl-2,3-dihydropyran-6-one (CID 11816565) is 4-bromo-5-ethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-bromo-5-ethyl-2,3-dihydropyran-6-one?
The canonical SMILES for 4-bromo-5-ethyl-2,3-dihydropyran-6-one is CCC1=C(Br)CCOC1=O.
What is the InChIKey of 4-bromo-5-ethyl-2,3-dihydropyran-6-one?
The InChIKey is ACDZZUJOFGYJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-2-5-6(8)3-4-10-7(5)9/h2-4H2,1H3.
What are the key properties of 4-bromo-5-ethyl-2,3-dihydropyran-6-one?
4-bromo-5-ethyl-2,3-dihydropyran-6-one has a molecular weight of 205.05 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 11816565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).