2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone

C16H16BrNO — CID 22282239

IUPAC2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
SMILESCC(C)c1cccc(C(=O)C(Br)c2ccncc2)c1
InChIInChI=1S/C16H16BrNO/c1-11(2)13-4-3-5-14(10-13)16(19)15(17)12-6-8-18-9-7-12/h3-11,15H,1-2H3
InChIKeyBWPPLJMGIVJXFC-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.52
Rot. Bonds4

About 2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone

2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone (PubChem CID 22282239) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
PubChem CID22282239
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
SMILESCC(C)c1cccc(C(=O)C(Br)c2ccncc2)c1
InChIInChI=1S/C16H16BrNO/c1-11(2)13-4-3-5-14(10-13)16(19)15(17)12-6-8-18-9-7-12/h3-11,15H,1-2H3
InChIKeyBWPPLJMGIVJXFC-UHFFFAOYSA-N
XLogP4.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.52
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

(2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone
CID 99646789
(2R)-2-bromo-1-(3-ethylphenyl)-2-pyridin-4-ylethanone
CID 99717827
(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 99640942
2-bromo-1-naphthalen-2-yl-2-pyridin-4-ylethanone
CID 22282349
(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone
CID 98749698
2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 22282327
1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
CID 22282363
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282260
2-bromo-1-(3-chlorophenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282365
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
CID 146007205
2-bromo-1-(2-methylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 11303227

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone?
The IUPAC name of 2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone (CID 22282239) is 2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone.
What is the SMILES notation for 2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone?
The canonical SMILES for 2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone is CC(C)c1cccc(C(=O)C(Br)c2ccncc2)c1.
What is the InChIKey of 2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone?
The InChIKey is BWPPLJMGIVJXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-11(2)13-4-3-5-14(10-13)16(19)15(17)12-6-8-18-9-7-12/h3-11,15H,1-2H3.
What are the key properties of 2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone?
2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone has a molecular weight of 318.21 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone is sourced from PubChem (CID 22282239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).