3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

C16H14N2O3 — CID 80523894

IUPAC3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESCOc1ccc(C(=O)C(C#N)c2ccncc2)c(OC)c1
InChIInChI=1S/C16H14N2O3/c1-20-12-3-4-13(15(9-12)21-2)16(19)14(10-17)11-5-7-18-8-6-11/h3-9,14H,1-2H3
InChIKeyXTDFMPNWVZNAPM-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.59
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (PubChem CID 80523894) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
PubChem CID80523894
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESCOc1ccc(C(=O)C(C#N)c2ccncc2)c(OC)c1
InChIInChI=1S/C16H14N2O3/c1-20-12-3-4-13(15(9-12)21-2)16(19)14(10-17)11-5-7-18-8-6-11/h3-9,14H,1-2H3
InChIKeyXTDFMPNWVZNAPM-UHFFFAOYSA-N
XLogP2.59
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525107
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 102883259
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525408
3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525361
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
1-(2,4-dimethoxyphenyl)-2-ethylbutan-1-one
CID 114971207
1-(2,4-dimethoxyphenyl)-2-hydroxy-2-(4-hydroxyphenyl)ethanone
CID 91509834
(2R)-2-amino-1-(2,4-dimethoxyphenyl)-2-phenylethanone
CID 104890975
(E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one;hydrochloride
CID 6446753
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (CID 80523894) is 3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is COc1ccc(C(=O)C(C#N)c2ccncc2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The InChIKey is XTDFMPNWVZNAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-20-12-3-4-13(15(9-12)21-2)16(19)14(10-17)11-5-7-18-8-6-11/h3-9,14H,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile has a molecular weight of 282.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 80523894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).