6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C17H16N2O — CID 82099080

IUPAC6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(-c2ccc(C)c(C)c2)ccc(C#N)c1=O
InChIInChI=1S/C17H16N2O/c1-4-9-19-16(8-7-15(11-18)17(19)20)14-6-5-12(2)13(3)10-14/h4-8,10H,1,9H2,2-3H3
InChIKeyGTBLXJATNFVJHS-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.19
Rot. Bonds3

About 6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 82099080) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID82099080
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(-c2ccc(C)c(C)c2)ccc(C#N)c1=O
InChIInChI=1S/C17H16N2O/c1-4-9-19-16(8-7-15(11-18)17(19)20)14-6-5-12(2)13(3)10-14/h4-8,10H,1,9H2,2-3H3
InChIKeyGTBLXJATNFVJHS-UHFFFAOYSA-N
XLogP3.19
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)-2-oxopyridine-3-carbonitrile
CID 82099092
6-(4-ethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 82099104
1-(3-aminopropyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82146491
1-[2-(dimethylamino)ethyl]-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82099097
1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82146896
1-ethyl-6-(4-methoxy-3-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 82517340
6-(4-methylphenyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 82099063
6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
CID 82099327
2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile
CID 82520075
6-(4-fluorophenyl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 82099180
3-acetyl-6-(3,4-dimethylphenyl)-1-ethylpyridin-2-one
CID 82520107
6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
CID 82099715

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 82099080) is 6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(-c2ccc(C)c(C)c2)ccc(C#N)c1=O.
What is the InChIKey of 6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is GTBLXJATNFVJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-4-9-19-16(8-7-15(11-18)17(19)20)14-6-5-12(2)13(3)10-14/h4-8,10H,1,9H2,2-3H3.
What are the key properties of 6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 82099080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).