(2S)-2-bromo-1-pyridin-4-ylpropan-1-one

C8H8BrNO — CID 86316487

IUPAC(2S)-2-bromo-1-pyridin-4-ylpropan-1-one
SMILESC[C@H](Br)C(=O)c1ccncc1
InChIInChI=1S/C8H8BrNO/c1-6(9)8(11)7-2-4-10-5-3-7/h2-6H,1H3/t6-/m0/s1
InChIKeyUWDCEYSNRXCWRO-LURJTMIESA-N
MW214.06 g/mol
LogP2.05
Rot. Bonds2

About (2S)-2-bromo-1-pyridin-4-ylpropan-1-one

(2S)-2-bromo-1-pyridin-4-ylpropan-1-one (PubChem CID 86316487) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is (2S)-2-bromo-1-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-bromo-1-pyridin-4-ylpropan-1-one
PubChem CID86316487
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Name(2S)-2-bromo-1-pyridin-4-ylpropan-1-one
SMILESC[C@H](Br)C(=O)c1ccncc1
InChIInChI=1S/C8H8BrNO/c1-6(9)8(11)7-2-4-10-5-3-7/h2-6H,1H3/t6-/m0/s1
InChIKeyUWDCEYSNRXCWRO-LURJTMIESA-N
XLogP2.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.06
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
4-amino-2-methyl-1-pyridin-4-ylbutan-1-one
CID 116916055
4-(2-bromopropanoyl)benzonitrile
CID 22563379
2-(pyridine-4-carbonyl)butanoic acid
CID 53419303
2-bromo-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 22111343
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
N-[4-(2-bromopropanoyl)phenyl]-N-methylformamide
CID 43154709
2-(pyridine-4-carbonyl)butanenitrile
CID 43670500
2-methyl-5-phenyl-1-pyridin-4-ylpentane-1,3,5-trione
CID 14373878
(4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate
CID 166023288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1-pyridin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-bromo-1-pyridin-4-ylpropan-1-one (CID 86316487) is (2S)-2-bromo-1-pyridin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-bromo-1-pyridin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-bromo-1-pyridin-4-ylpropan-1-one is C[C@H](Br)C(=O)c1ccncc1.
What is the InChIKey of (2S)-2-bromo-1-pyridin-4-ylpropan-1-one?
The InChIKey is UWDCEYSNRXCWRO-LURJTMIESA-N. The full InChI is InChI=1S/C8H8BrNO/c1-6(9)8(11)7-2-4-10-5-3-7/h2-6H,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-bromo-1-pyridin-4-ylpropan-1-one?
(2S)-2-bromo-1-pyridin-4-ylpropan-1-one has a molecular weight of 214.06 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 86316487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).