1-(6-bromo-2-pyridinyl)pentyl acetate

C12H16BrNO2 — CID 87735543

IUPAC1-(6-bromo-2-pyridinyl)pentyl acetate
SMILESCCCCC(OC(C)=O)c1cccc(Br)n1
InChIInChI=1S/C12H16BrNO2/c1-3-4-7-11(16-9(2)15)10-6-5-8-12(13)14-10/h5-6,8,11H,3-4,7H2,1-2H3
InChIKeyGBXOTMCYUJWSCS-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.64
Rot. Bonds5

About 1-(6-bromo-2-pyridinyl)pentyl acetate

1-(6-bromo-2-pyridinyl)pentyl acetate (PubChem CID 87735543) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)pentyl acetate.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)pentyl acetate
PubChem CID87735543
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name1-(6-bromo-2-pyridinyl)pentyl acetate
SMILESCCCCC(OC(C)=O)c1cccc(Br)n1
InChIInChI=1S/C12H16BrNO2/c1-3-4-7-11(16-9(2)15)10-6-5-8-12(13)14-10/h5-6,8,11H,3-4,7H2,1-2H3
InChIKeyGBXOTMCYUJWSCS-UHFFFAOYSA-N
XLogP3.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.64
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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Related Compounds

1-(6-bromo-2-pyridinyl)pentan-1-ol
CID 58629907
[(1S)-1-phenylpentyl] acetate
CID 12651064
[4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate
CID 91239317
1-(2-chlorophenyl)pentyl acetate
CID 141200843
ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240797
2-[(1S)-1-acetyloxypentyl]benzoic acid
CID 71606428
(1S)-1-(6-bromo-2-pyridinyl)propan-1-ol
CID 124585075
N-(6-bromo-2-pyridinyl)-2-ethylhexanamide
CID 43520540
6-(6-bromo-2-pyridinyl)heptanoic acid
CID 58201328
[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate
CID 57413207
2-bromo-6-[1-(1-methylpiperidin-4-yl)pentyl]pyridine
CID 175176214
methyl (2R)-2-(6-bromo-2-pyridinyl)-2-hydroxyacetate
CID 129394725

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)pentyl acetate?
The IUPAC name of 1-(6-bromo-2-pyridinyl)pentyl acetate (CID 87735543) is 1-(6-bromo-2-pyridinyl)pentyl acetate.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)pentyl acetate?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)pentyl acetate is CCCCC(OC(C)=O)c1cccc(Br)n1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)pentyl acetate?
The InChIKey is GBXOTMCYUJWSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-4-7-11(16-9(2)15)10-6-5-8-12(13)14-10/h5-6,8,11H,3-4,7H2,1-2H3.
What are the key properties of 1-(6-bromo-2-pyridinyl)pentyl acetate?
1-(6-bromo-2-pyridinyl)pentyl acetate has a molecular weight of 286.17 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)pentyl acetate is sourced from PubChem (CID 87735543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).