3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one

C11H12BrNO2 — CID 139464620

IUPAC3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one
SMILESCCC1(c2cccc(Br)n2)CCOC1=O
InChIInChI=1S/C11H12BrNO2/c1-2-11(6-7-15-10(11)14)8-4-3-5-9(12)13-8/h3-5H,2,6-7H2,1H3
InChIKeyCSHAQQAREUUDCF-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.44
Rot. Bonds2

About 3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one

3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one (PubChem CID 139464620) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one
PubChem CID139464620
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one
SMILESCCC1(c2cccc(Br)n2)CCOC1=O
InChIInChI=1S/C11H12BrNO2/c1-2-11(6-7-15-10(11)14)8-4-3-5-9(12)13-8/h3-5H,2,6-7H2,1H3
InChIKeyCSHAQQAREUUDCF-UHFFFAOYSA-N
XLogP2.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one?
The IUPAC name of 3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one (CID 139464620) is 3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one is CCC1(c2cccc(Br)n2)CCOC1=O.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one?
The InChIKey is CSHAQQAREUUDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-11(6-7-15-10(11)14)8-4-3-5-9(12)13-8/h3-5H,2,6-7H2,1H3.
What are the key properties of 3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one?
3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one has a molecular weight of 270.13 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-pyridinyl)-3-ethyloxolan-2-one is sourced from PubChem (CID 139464620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).