2-(6-bromo-3-pyridinyl)oxan-4-one

C10H10BrNO2 — CID 172993602

IUPAC2-(6-bromo-3-pyridinyl)oxan-4-one
SMILESO=C1CCOC(c2ccc(Br)nc2)C1
InChIInChI=1S/C10H10BrNO2/c11-10-2-1-7(6-12-10)9-5-8(13)3-4-14-9/h1-2,6,9H,3-5H2
InChIKeyKZRLHXCLSVSVGI-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.26
Rot. Bonds1

About 2-(6-bromo-3-pyridinyl)oxan-4-one

2-(6-bromo-3-pyridinyl)oxan-4-one (PubChem CID 172993602) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2-(6-bromo-3-pyridinyl)oxan-4-one.

Molecular Properties

Compound Name2-(6-bromo-3-pyridinyl)oxan-4-one
PubChem CID172993602
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name2-(6-bromo-3-pyridinyl)oxan-4-one
SMILESO=C1CCOC(c2ccc(Br)nc2)C1
InChIInChI=1S/C10H10BrNO2/c11-10-2-1-7(6-12-10)9-5-8(13)3-4-14-9/h1-2,6,9H,3-5H2
InChIKeyKZRLHXCLSVSVGI-UHFFFAOYSA-N
XLogP2.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.26
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 2-(6-bromo-3-pyridinyl)oxan-4-one?
The IUPAC name of 2-(6-bromo-3-pyridinyl)oxan-4-one (CID 172993602) is 2-(6-bromo-3-pyridinyl)oxan-4-one.
What is the SMILES notation for 2-(6-bromo-3-pyridinyl)oxan-4-one?
The canonical SMILES for 2-(6-bromo-3-pyridinyl)oxan-4-one is O=C1CCOC(c2ccc(Br)nc2)C1.
What is the InChIKey of 2-(6-bromo-3-pyridinyl)oxan-4-one?
The InChIKey is KZRLHXCLSVSVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c11-10-2-1-7(6-12-10)9-5-8(13)3-4-14-9/h1-2,6,9H,3-5H2.
What are the key properties of 2-(6-bromo-3-pyridinyl)oxan-4-one?
2-(6-bromo-3-pyridinyl)oxan-4-one has a molecular weight of 256.10 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-pyridinyl)oxan-4-one is sourced from PubChem (CID 172993602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).