2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone

C11H12BrNO3 — CID 115801104

IUPAC2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)C1COCCO1
InChIInChI=1S/C11H12BrNO3/c12-8-1-2-9(13-6-8)5-10(14)11-7-15-3-4-16-11/h1-2,6,11H,3-5,7H2
InChIKeyFRVQHHBAGOPNGW-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.37
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone

2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone (PubChem CID 115801104) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone
PubChem CID115801104
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)C1COCCO1
InChIInChI=1S/C11H12BrNO3/c12-8-1-2-9(13-6-8)5-10(14)11-7-15-3-4-16-11/h1-2,6,11H,3-5,7H2
InChIKeyFRVQHHBAGOPNGW-UHFFFAOYSA-N
XLogP1.37
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone (CID 115801104) is 2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone is O=C(Cc1ccc(Br)cn1)C1COCCO1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone?
The InChIKey is FRVQHHBAGOPNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-8-1-2-9(13-6-8)5-10(14)11-7-15-3-4-16-11/h1-2,6,11H,3-5,7H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone?
2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone has a molecular weight of 286.12 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone is sourced from PubChem (CID 115801104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).