3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile

C12H7BrN2OS — CID 107962546

IUPAC3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESN#CC(C(=O)c1csc(Br)c1)c1cccnc1
InChIInChI=1S/C12H7BrN2OS/c13-11-4-9(7-17-11)12(16)10(5-14)8-2-1-3-15-6-8/h1-4,6-7,10H
InChIKeyWHVVKUFTYPYQFT-UHFFFAOYSA-N
MW307.17 g/mol
LogP3.40
Rot. Bonds3

About 3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile

3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile (PubChem CID 107962546) has the molecular formula C12H7BrN2OS and a molecular weight of 307.17 g/mol. Its IUPAC name is 3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile.

Molecular Properties

Compound Name3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
PubChem CID107962546
Molecular FormulaC12H7BrN2OS
Molecular Weight307.17 g/mol
Exact Mass305.95
IUPAC Name3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESN#CC(C(=O)c1csc(Br)c1)c1cccnc1
InChIInChI=1S/C12H7BrN2OS/c13-11-4-9(7-17-11)12(16)10(5-14)8-2-1-3-15-6-8/h1-4,6-7,10H
InChIKeyWHVVKUFTYPYQFT-UHFFFAOYSA-N
XLogP3.40
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81472043
3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523817
3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 114021353
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523896
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523673
3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 107962458
3-(3-methylfuran-2-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523816
3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 80523478
2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
CID 55118130
3-(2-fluoro-3-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81477793
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
3-oxo-2-pyridin-3-yl-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 80523694

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The IUPAC name of 3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile (CID 107962546) is 3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile.
What is the SMILES notation for 3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The canonical SMILES for 3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile is N#CC(C(=O)c1csc(Br)c1)c1cccnc1.
What is the InChIKey of 3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The InChIKey is WHVVKUFTYPYQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2OS/c13-11-4-9(7-17-11)12(16)10(5-14)8-2-1-3-15-6-8/h1-4,6-7,10H.
What are the key properties of 3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile has a molecular weight of 307.17 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile is sourced from PubChem (CID 107962546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).