1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one

C14H12BrNO2 — CID 104798819

IUPAC1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
SMILESO=C(COc1ccccc1)Cc1ccc(Br)cn1
InChIInChI=1S/C14H12BrNO2/c15-11-6-7-12(16-9-11)8-13(17)10-18-14-4-2-1-3-5-14/h1-7,9H,8,10H2
InChIKeyXIPLZJGPVUWBBK-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.03
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one

1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one (PubChem CID 104798819) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
PubChem CID104798819
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
SMILESO=C(COc1ccccc1)Cc1ccc(Br)cn1
InChIInChI=1S/C14H12BrNO2/c15-11-6-7-12(16-9-11)8-13(17)10-18-14-4-2-1-3-5-14/h1-7,9H,8,10H2
InChIKeyXIPLZJGPVUWBBK-UHFFFAOYSA-N
XLogP3.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 104798738
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1-(5-bromo-2-pyridinyl)pent-4-en-2-one
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1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
CID 115800953
1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one
CID 104798952
1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
1-(5-bromo-2-pyridinyl)-5-methoxy-4-methylpentan-2-one
CID 105128793
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-amine
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1-(2-fluorophenyl)-3-phenoxypropan-2-one
CID 43799913

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one (CID 104798819) is 1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one is O=C(COc1ccccc1)Cc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one?
The InChIKey is XIPLZJGPVUWBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-11-6-7-12(16-9-11)8-13(17)10-18-14-4-2-1-3-5-14/h1-7,9H,8,10H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one?
1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one has a molecular weight of 306.16 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one is sourced from PubChem (CID 104798819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).