1-(5-bromo-4-methoxy-2-pyridinyl)ethanone

C8H8BrNO2 — CID 84693223

IUPAC1-(5-bromo-4-methoxy-2-pyridinyl)ethanone
SMILESCOc1cc(C(C)=O)ncc1Br
InChIInChI=1S/C8H8BrNO2/c1-5(11)7-3-8(12-2)6(9)4-10-7/h3-4H,1-2H3
InChIKeyGTUWBDWRTOKASN-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.06
Rot. Bonds2

About 1-(5-bromo-4-methoxy-2-pyridinyl)ethanone

1-(5-bromo-4-methoxy-2-pyridinyl)ethanone (PubChem CID 84693223) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 1-(5-bromo-4-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-4-methoxy-2-pyridinyl)ethanone
PubChem CID84693223
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name1-(5-bromo-4-methoxy-2-pyridinyl)ethanone
SMILESCOc1cc(C(C)=O)ncc1Br
InChIInChI=1S/C8H8BrNO2/c1-5(11)7-3-8(12-2)6(9)4-10-7/h3-4H,1-2H3
InChIKeyGTUWBDWRTOKASN-UHFFFAOYSA-N
XLogP2.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 1-(5-bromo-4-methoxy-2-pyridinyl)ethanone (CID 84693223) is 1-(5-bromo-4-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(5-bromo-4-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 1-(5-bromo-4-methoxy-2-pyridinyl)ethanone is COc1cc(C(C)=O)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methoxy-2-pyridinyl)ethanone?
The InChIKey is GTUWBDWRTOKASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-5(11)7-3-8(12-2)6(9)4-10-7/h3-4H,1-2H3.
What are the key properties of 1-(5-bromo-4-methoxy-2-pyridinyl)ethanone?
1-(5-bromo-4-methoxy-2-pyridinyl)ethanone has a molecular weight of 230.06 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 84693223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).