5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one

C10H12BrNO2 — CID 161220213

IUPAC5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one
SMILESCC(=O)CCCOc1ccc(Br)nc1
InChIInChI=1S/C10H12BrNO2/c1-8(13)3-2-6-14-9-4-5-10(11)12-7-9/h4-5,7H,2-3,6H2,1H3
InChIKeyUXKBMFBVXZNXIM-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.59
Rot. Bonds5

About 5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one

5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one (PubChem CID 161220213) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one.

Molecular Properties

Compound Name5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one
PubChem CID161220213
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one
SMILESCC(=O)CCCOc1ccc(Br)nc1
InChIInChI=1S/C10H12BrNO2/c1-8(13)3-2-6-14-9-4-5-10(11)12-7-9/h4-5,7H,2-3,6H2,1H3
InChIKeyUXKBMFBVXZNXIM-UHFFFAOYSA-N
XLogP2.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one?
The IUPAC name of 5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one (CID 161220213) is 5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one.
What is the SMILES notation for 5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one?
The canonical SMILES for 5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one is CC(=O)CCCOc1ccc(Br)nc1.
What is the InChIKey of 5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one?
The InChIKey is UXKBMFBVXZNXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-8(13)3-2-6-14-9-4-5-10(11)12-7-9/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one?
5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one has a molecular weight of 258.11 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one is sourced from PubChem (CID 161220213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).