3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one

C9H12BrNO2 — CID 130684865

IUPAC3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one
SMILESO=C1OCCC1N1CCC=C(Br)C1
InChIInChI=1S/C9H12BrNO2/c10-7-2-1-4-11(6-7)8-3-5-13-9(8)12/h2,8H,1,3-6H2
InChIKeyGWFKQEPSWDPHOZ-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.29
Rot. Bonds1

About 3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one

3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one (PubChem CID 130684865) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one
PubChem CID130684865
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one
SMILESO=C1OCCC1N1CCC=C(Br)C1
InChIInChI=1S/C9H12BrNO2/c10-7-2-1-4-11(6-7)8-3-5-13-9(8)12/h2,8H,1,3-6H2
InChIKeyGWFKQEPSWDPHOZ-UHFFFAOYSA-N
XLogP1.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one?
The IUPAC name of 3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one (CID 130684865) is 3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one.
What is the SMILES notation for 3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one?
The canonical SMILES for 3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one is O=C1OCCC1N1CCC=C(Br)C1.
What is the InChIKey of 3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one?
The InChIKey is GWFKQEPSWDPHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c10-7-2-1-4-11(6-7)8-3-5-13-9(8)12/h2,8H,1,3-6H2.
What are the key properties of 3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one?
3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one has a molecular weight of 246.10 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3,6-dihydro-2H-pyridin-1-yl)oxolan-2-one is sourced from PubChem (CID 130684865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).