3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile

C15H13BrN2O3 — CID 75453441

IUPAC3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile
SMILESCOc1cc(=O)n(CCOc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C15H13BrN2O3/c1-20-14-8-15(19)18(10-13(14)16)5-6-21-12-4-2-3-11(7-12)9-17/h2-4,7-8,10H,5-6H2,1H3
InChIKeyASTVDZCOCLHXKQ-UHFFFAOYSA-N
MW349.18 g/mol
LogP2.57
Rot. Bonds5

About 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile

3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile (PubChem CID 75453441) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile
PubChem CID75453441
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile
SMILESCOc1cc(=O)n(CCOc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C15H13BrN2O3/c1-20-14-8-15(19)18(10-13(14)16)5-6-21-12-4-2-3-11(7-12)9-17/h2-4,7-8,10H,5-6H2,1H3
InChIKeyASTVDZCOCLHXKQ-UHFFFAOYSA-N
XLogP2.57
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768674
3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 79369826
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 62921784
3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
CID 54909741
3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768840
3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile
CID 112824317
3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 55832411
5-bromo-4-methoxy-1-(2-thiophen-2-ylethyl)pyridin-2-one
CID 91650638
3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile
CID 63312672
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
CID 62923568

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile (CID 75453441) is 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile is COc1cc(=O)n(CCOc2cccc(C#N)c2)cc1Br.
What is the InChIKey of 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile?
The InChIKey is ASTVDZCOCLHXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-20-14-8-15(19)18(10-13(14)16)5-6-21-12-4-2-3-11(7-12)9-17/h2-4,7-8,10H,5-6H2,1H3.
What are the key properties of 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile?
3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile has a molecular weight of 349.18 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile is sourced from PubChem (CID 75453441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).