2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile

C18H20N2O — CID 82520075

IUPAC2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile
SMILESCCCn1c(-c2ccc(C)c(C)c2)ccc(CC#N)c1=O
InChIInChI=1S/C18H20N2O/c1-4-11-20-17(8-7-15(9-10-19)18(20)21)16-6-5-13(2)14(3)12-16/h5-8,12H,4,9,11H2,1-3H3
InChIKeyOXVNQKUMICJXKK-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.61
Rot. Bonds4

About 2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile

2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile (PubChem CID 82520075) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile
PubChem CID82520075
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile
SMILESCCCn1c(-c2ccc(C)c(C)c2)ccc(CC#N)c1=O
InChIInChI=1S/C18H20N2O/c1-4-11-20-17(8-7-15(9-10-19)18(20)21)16-6-5-13(2)14(3)12-16/h5-8,12H,4,9,11H2,1-3H3
InChIKeyOXVNQKUMICJXKK-UHFFFAOYSA-N
XLogP3.61
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-2-oxo-3-pyridinyl]acetonitrile
CID 82519984
2-[6-(2,5-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile
CID 82519871
6-(3,4-dimethylphenyl)-3-(ethylaminomethyl)-1-propylpyridin-2-one
CID 82520080
2-[6-(4-methylphenyl)-2-oxo-1-pentyl-3-pyridinyl]acetonitrile
CID 82520751
2-[6-(3,4-dichlorophenyl)-1-ethyl-2-oxo-3-pyridinyl]acetonitrile
CID 82519123
2-[6-(3-chloro-4-methoxyphenyl)-1-ethyl-2-oxo-3-pyridinyl]acetonitrile
CID 82517166
6-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)-2-oxopyridine-3-carbonitrile
CID 82099092
3-amino-1-butyl-6-(3,4-dimethylphenyl)pyridin-2-one
CID 82466882
2-[6-(4-methoxy-3-methylphenyl)-2-oxo-1-propan-2-yl-3-pyridinyl]acetonitrile
CID 82517316
2-[6-(2,4-dimethylphenyl)-1-ethyl-2-oxo-3-pyridinyl]acetonitrile
CID 82520309
1-[2-(dimethylamino)ethyl]-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82099097
1-(3-aminopropyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82146491

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile (CID 82520075) is 2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile is CCCn1c(-c2ccc(C)c(C)c2)ccc(CC#N)c1=O.
What is the InChIKey of 2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile?
The InChIKey is OXVNQKUMICJXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-4-11-20-17(8-7-15(9-10-19)18(20)21)16-6-5-13(2)14(3)12-16/h5-8,12H,4,9,11H2,1-3H3.
What are the key properties of 2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile?
2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile is sourced from PubChem (CID 82520075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).